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ANALYTICONDISCOVERY-ZINC05396176

 MMsINC code: MMs00035671
Type: Ionized
Formula: C24H24N3O8-
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)COCC(=O)[O-])C
2=O)cc1
InChI:   InChI=1/C24H25N3O8/c1-33-15-4-5-16(20(10-15)34-2)14-3-6-18-17(9-14)24(32)27-8-7-26(11-19(27)23(31)25-18)21(28)12-35-13-22(29)30/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,25,31)(H,29,30)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.469 g/mol  logS: -4.91744  SlogP: -0.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434487  Sterimol/B1: 2.23951  Sterimol/B2: 3.6694  Sterimol/B3: 4.29659
  Sterimol/B4: 8.01194  Sterimol/L: 24.1206 
 
 Surface and Volume Properties
  Accessible surface: 770.586  Positive charged surface: 520.401  Negative charged surface: 248.435  Volume: 429.375
  Hydrophobic surface: 525.698  Hydrophilic surface: 244.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035670
ANALYTICONDISCOVERY-ZINC05396176