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PUBCHEM-ZINC00505431

 MMsINC code: MMs02694865
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N)CCC1CCCC1
InChI:   InChI=1/C8H15NO/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.75651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -2.55229  SlogP: 1.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085179  Sterimol/B1: 2.33009  Sterimol/B2: 2.72266  Sterimol/B3: 3.14207
  Sterimol/B4: 4.56527  Sterimol/L: 11.6626 
 
 Surface and Volume Properties
  Accessible surface: 349.661  Positive charged surface: 273.622  Negative charged surface: 76.0387  Volume: 154.875
  Hydrophobic surface: 240.34  Hydrophilic surface: 109.321
 
 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.