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PUBCHEM-ZINC05593186

 MMsINC code: MMs03317142
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CCCC1)C(CC)C
InChI:   InChI=1/C9H17NO/c1-3-8(2)9(11)10-6-4-5-7-10/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.13562  SlogP: 1.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12876  Sterimol/B1: 2.38824  Sterimol/B2: 3.19632  Sterimol/B3: 3.63417
  Sterimol/B4: 4.30829  Sterimol/L: 11.8852 
 
 Surface and Volume Properties
  Accessible surface: 374.699  Positive charged surface: 284.282  Negative charged surface: 90.4172  Volume: 172.75
  Hydrophobic surface: 306.955  Hydrophilic surface: 67.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.