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CHEMBRIDGE-ZINC01072452

 MMsINC code: MMs00658638
Type: Neutral
Formula: C20H20N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H20N2O4/c1-2-13-6-8-17(9-7-13)22-12-15(11-18(22)23)19(24)21-16-5-3-4-14(10-16)20(25)26/h3-10,15H,2,11-12H2,1H3,(H,21,24)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.22319  SlogP: 2.93877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198295  Sterimol/B1: 2.70127  Sterimol/B2: 3.54845  Sterimol/B3: 4.28105
  Sterimol/B4: 5.67675  Sterimol/L: 19.4753 
 
 Surface and Volume Properties
  Accessible surface: 624.036  Positive charged surface: 384.6  Negative charged surface: 239.436  Volume: 332.625
  Hydrophobic surface: 432.744  Hydrophilic surface: 191.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00658639
CHEMBRIDGE-ZINC01072452