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NCID-ZINC01689825

 MMsINC code: MMs02322231
Type: Neutral
Formula: C12H21NO2
SMILES:   OC(=O)CCCCCCCCCCC#N
InChI:   InChI=1/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.64997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -3.22245  SlogP: 3.49558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219585  Sterimol/B1: 2.37496  Sterimol/B2: 2.37586  Sterimol/B3: 2.81351
  Sterimol/B4: 3.33294  Sterimol/L: 19.856 
 
 Surface and Volume Properties
  Accessible surface: 502.321  Positive charged surface: 370.238  Negative charged surface: 132.082  Volume: 230.625
  Hydrophobic surface: 324.305  Hydrophilic surface: 178.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02322232
NCID-ZINC01689825