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NCID-ZINC01723307

 MMsINC code: MMs02347601
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C(=O)CCCCCCCCC#N)CCC#N
InChI:   InChI=1/C13H20N2O2/c14-10-7-5-3-1-2-4-6-9-13(16)17-12-8-11-15/h1-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.09469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.86363  SlogP: 3.08767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0177283  Sterimol/B1: 2.3318  Sterimol/B2: 2.37496  Sterimol/B3: 2.37598
  Sterimol/B4: 3.55019  Sterimol/L: 21.7929 
 
 Surface and Volume Properties
  Accessible surface: 546.151  Positive charged surface: 393.538  Negative charged surface: 152.613  Volume: 255.125
  Hydrophobic surface: 346.578  Hydrophilic surface: 199.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.