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APOLLO-ZINC00163998

 MMsINC code: MMs00047417
Type: Neutral
Formula: C7H13NO2
SMILES:   O=C1CCCCC1(NO)C
InChI:   InChI=1/C7H13NO2/c1-7(8-10)5-3-2-4-6(7)9/h8,10H,2-5H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.37992  SlogP: 0.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298439  Sterimol/B1: 2.02633  Sterimol/B2: 3.2244  Sterimol/B3: 4.34128
  Sterimol/B4: 4.62558  Sterimol/L: 9.77674 
 
 Surface and Volume Properties
  Accessible surface: 318.529  Positive charged surface: 223.707  Negative charged surface: 94.822  Volume: 144.375
  Hydrophobic surface: 197.223  Hydrophilic surface: 121.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.