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ACROSORGANICS-ZINC04241120

 MMsINC code: MMs00016790
Type: Ionized
Formula: C26H29N2O6-
SMILES:   O(C(C)(C)C)C(=O)N1CCC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)(CC1)C(
=O)[O-]
InChI:   InChI=1/C26H30N2O6/c1-25(2,3)34-24(32)28-14-12-26(13-15-28,22(29)30)27-23(31)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.526 g/mol  logS: -6.02634  SlogP: 3.0447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062753  Sterimol/B1: 2.12134  Sterimol/B2: 4.75147  Sterimol/B3: 6.97899
  Sterimol/B4: 7.4022  Sterimol/L: 20.0642 
 
 Surface and Volume Properties
  Accessible surface: 766.545  Positive charged surface: 463.171  Negative charged surface: 293.42  Volume: 446.875
  Hydrophobic surface: 594.799  Hydrophilic surface: 171.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00016789
ACROSORGANICS-ZINC04241120