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PUBCHEM-ZINC05664770

 MMsINC code: MMs03339752
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6778 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: 0.100968  Sterimol/B1: 2.78439  Sterimol/B2: 3.24203  Sterimol/B3: 3.84594
  Sterimol/B4: 3.96877  Sterimol/L: 12.048 
 
 Surface and Volume Properties
  Accessible surface: 370.019  Positive charged surface: 281.476  Negative charged surface: 88.5426  Volume: 174.25
  Hydrophobic surface: 298.672  Hydrophilic surface: 71.347
 
 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.