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PUBCHEM-ZINC03818531

 MMsINC code: MMs03077205
Type: Neutral
Formula: C8H15NO2
SMILES:   O=C(NO)CCC1CCCC1
InChI:   InChI=1/C8H15NO2/c10-8(9-11)6-5-7-3-1-2-4-7/h7,11H,1-6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -2.35568  SlogP: 1.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686595  Sterimol/B1: 2.30987  Sterimol/B2: 2.70136  Sterimol/B3: 3.16567
  Sterimol/B4: 4.5732  Sterimol/L: 12.8161 
 
 Surface and Volume Properties
  Accessible surface: 368.104  Positive charged surface: 273.476  Negative charged surface: 94.6277  Volume: 162.5
  Hydrophobic surface: 240.34  Hydrophilic surface: 127.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.