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ANALYTICONDISCOVERY-ZINC05396176

 MMsINC code: MMs00035670
Type: Neutral
Formula: C24H25N3O8
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)COCC(O)=O)C2=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)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.477 g/mol  logS: -4.65699  SlogP: 1.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036743  Sterimol/B1: 2.06974  Sterimol/B2: 3.61568  Sterimol/B3: 4.41105
  Sterimol/B4: 10.1674  Sterimol/L: 21.4897 
 
 Surface and Volume Properties
  Accessible surface: 768.251  Positive charged surface: 540.5  Negative charged surface: 222.516  Volume: 424.375
  Hydrophobic surface: 517.996  Hydrophilic surface: 250.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00035671
ANALYTICONDISCOVERY-ZINC05396176