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PUBCHEM-ZINC03752784

 MMsINC code: MMs03070439
Type: Ionized
Formula: C26H24NO3-
SMILES:   O(CCCC)c1cc2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CC(=O)[O-])cc1
InChI:   InChI=1/C26H25NO3/c1-2-3-15-30-21-13-14-24-22(16-21)23(17-25(28)29)26(27-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,16,27H,2-3,15,17H2,1H3,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -7.88224  SlogP: 4.97317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243619  Sterimol/B1: 3.48623  Sterimol/B2: 3.77424  Sterimol/B3: 4.95623
  Sterimol/B4: 5.15343  Sterimol/L: 24.346 
 
 Surface and Volume Properties
  Accessible surface: 716.548  Positive charged surface: 422.434  Negative charged surface: 285.061  Volume: 403.25
  Hydrophobic surface: 593.808  Hydrophilic surface: 122.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03070438
PUBCHEM-ZINC03752784