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NCID-ZINC01706745

 MMsINC code: MMs02335178
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CCCN1CCCCC1
InChI:   InChI=1/C9H17NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-8H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.24548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.32211  SlogP: 1.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687167  Sterimol/B1: 2.93423  Sterimol/B2: 3.24752  Sterimol/B3: 3.40001
  Sterimol/B4: 4.27924  Sterimol/L: 13.2517 
 
 Surface and Volume Properties
  Accessible surface: 394.013  Positive charged surface: 309.223  Negative charged surface: 84.7908  Volume: 180.5
  Hydrophobic surface: 292.795  Hydrophilic surface: 101.218
 
 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: no related molecules available.