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PUBCHEM-ZINC02169024

 MMsINC code: MMs02879631
Type: Neutral
Formula: C9H15NO
SMILES:   O=C(N1CCCCC1)C1CC1
InChI:   InChI=1/C9H15NO/c11-9(8-4-5-8)10-6-2-1-3-7-10/h8H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: -0.72013  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135761  Sterimol/B1: 3.14191  Sterimol/B2: 3.43183  Sterimol/B3: 3.46631
  Sterimol/B4: 4.3711  Sterimol/L: 10.9259 
 
 Surface and Volume Properties
  Accessible surface: 359.658  Positive charged surface: 270.411  Negative charged surface: 89.247  Volume: 166
  Hydrophobic surface: 291.648  Hydrophilic surface: 68.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.