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NCID-ZINC01709953

 MMsINC code: MMs02337236
Type: Neutral
Formula: C7H12O2
SMILES:   O=C1CCCC1(CO)C
InChI:   InChI=1/C7H12O2/c1-7(5-8)4-2-3-6(7)9/h8H,2-5H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.1119  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374592  Sterimol/B1: 2.2582  Sterimol/B2: 2.65427  Sterimol/B3: 4.29786
  Sterimol/B4: 4.68387  Sterimol/L: 8.94413 
 
 Surface and Volume Properties
  Accessible surface: 307.14  Positive charged surface: 220.557  Negative charged surface: 86.5827  Volume: 134.125
  Hydrophobic surface: 210.741  Hydrophilic surface: 96.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.