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PEPTECH-ZINC04241466

 MMsINC code: MMs02617287
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)C1NCC(C1)Cc1cc(ccc1)C#N
InChI:   InChI=1/C13H14N2O2/c14-7-10-3-1-2-9(4-10)5-11-6-12(13(16)17)15-8-11/h1-4,11-12,15H,5-6,8H2,(H,16,17)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -1.96056  SlogP: 1.16345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837362  Sterimol/B1: 2.54636  Sterimol/B2: 3.0236  Sterimol/B3: 4.09203
  Sterimol/B4: 6.51356  Sterimol/L: 14.0748 
 
 Surface and Volume Properties
  Accessible surface: 455.808  Positive charged surface: 278.957  Negative charged surface: 176.851  Volume: 226
  Hydrophobic surface: 253.319  Hydrophilic surface: 202.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.