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PUBCHEM-ZINC05307951

 MMsINC code: MMs03236126
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(NC1CCCC1)CCC
InChI:   InChI=1/C9H17NO/c1-2-5-9(11)10-8-6-3-4-7-8/h8H,2-7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.82088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.44338  SlogP: 1.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679138  Sterimol/B1: 2.60024  Sterimol/B2: 3.33973  Sterimol/B3: 3.45504
  Sterimol/B4: 3.65511  Sterimol/L: 13.1665 
 
 Surface and Volume Properties
  Accessible surface: 387.463  Positive charged surface: 299.092  Negative charged surface: 88.371  Volume: 176
  Hydrophobic surface: 325.174  Hydrophilic surface: 62.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.