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NCID-ZINC01615120

 MMsINC code: MMs02264871
Type: Neutral
Formula: C13H13NO
SMILES:   O=C1C(CCCC1C#N)c1ccccc1
InChI:   InChI=1/C13H13NO/c14-9-11-7-4-8-12(13(11)15)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-8H2/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.82727  SlogP: 2.66298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165991  Sterimol/B1: 3.15386  Sterimol/B2: 3.61988  Sterimol/B3: 4.08984
  Sterimol/B4: 4.63078  Sterimol/L: 11.9833 
 
 Surface and Volume Properties
  Accessible surface: 409.865  Positive charged surface: 238.073  Negative charged surface: 171.792  Volume: 205
  Hydrophobic surface: 314.339  Hydrophilic surface: 95.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.