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PUBCHEM-ZINC02135634

 MMsINC code: MMs02874950
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1cc(NC)ccc1
InChI:   InChI=1/C16H15NO3/c1-17-14-7-3-6-13(10-14)12-5-2-4-11(8-12)9-15(18)16(19)20/h2-8,10,17H,9H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.96994  SlogP: 2.59147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326613  Sterimol/B1: 3.04239  Sterimol/B2: 3.30898  Sterimol/B3: 4.4884
  Sterimol/B4: 5.50141  Sterimol/L: 16.694 
 
 Surface and Volume Properties
  Accessible surface: 520.823  Positive charged surface: 306.764  Negative charged surface: 201.844  Volume: 262.5
  Hydrophobic surface: 363.401  Hydrophilic surface: 157.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02874951
PUBCHEM-ZINC02135634