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ENAMINE-ZINC00151602

 MMsINC code: MMs01225727
Type: Tautomer
Formula: C12H12N2O3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C12H12N2O3/c13-8-9-4-6-10(7-5-9)14-11(15)2-1-3-12(16)17/h4-7H,1-3H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.89935  SlogP: 1.75168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202409  Sterimol/B1: 2.48618  Sterimol/B2: 2.52959  Sterimol/B3: 2.99485
  Sterimol/B4: 5.2172  Sterimol/L: 17.2923 
 
 Surface and Volume Properties
  Accessible surface: 469.64  Positive charged surface: 278.318  Negative charged surface: 191.322  Volume: 218.125
  Hydrophobic surface: 251.626  Hydrophilic surface: 218.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01225726
ENAMINE-ZINC00151602