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PUBCHEM-ZINC02029896

 MMsINC code: MMs02858788
Type: Neutral
Formula: C9H18O2
SMILES:   O1C(C)C(O)CC1(CCC)C
InChI:   InChI=1/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.57987  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167977  Sterimol/B1: 2.86505  Sterimol/B2: 3.76251  Sterimol/B3: 3.87851
  Sterimol/B4: 4.16875  Sterimol/L: 11.1455 
 
 Surface and Volume Properties
  Accessible surface: 367.619  Positive charged surface: 274.946  Negative charged surface: 92.6721  Volume: 173
  Hydrophobic surface: 254.319  Hydrophilic surface: 113.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.