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ENAMINE-ZINC03046075

 MMsINC code: MMs01289216
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)C(NCCC#N)Cc1ccccc1
InChI:   InChI=1/C12H14N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.44198  SlogP: 1.18555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167549  Sterimol/B1: 3.24184  Sterimol/B2: 3.71427  Sterimol/B3: 4.01037
  Sterimol/B4: 6.79707  Sterimol/L: 11.8604 
 
 Surface and Volume Properties
  Accessible surface: 449.723  Positive charged surface: 274.074  Negative charged surface: 175.65  Volume: 220.125
  Hydrophobic surface: 275.496  Hydrophilic surface: 174.227
 
 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


MMs01289217
ENAMINE-ZINC03046075