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SIAL-ZINC05018899

 MMsINC code: MMs03926749
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CCCC1CCNCC1
InChI:   InChI=1/C9H17NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h8,10H,1-7H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.86618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.58094  SlogP: 1.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765298  Sterimol/B1: 2.42324  Sterimol/B2: 2.94252  Sterimol/B3: 3.00482
  Sterimol/B4: 5.28306  Sterimol/L: 12.9618 
 
 Surface and Volume Properties
  Accessible surface: 388.851  Positive charged surface: 308.677  Negative charged surface: 80.1745  Volume: 179
  Hydrophobic surface: 258.568  Hydrophilic surface: 130.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.