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SIAL-ZINC04797063

 MMsINC code: MMs03925747
Type: Neutral
Formula: C9H16O3
SMILES:   O(C)C1CC(O)C(CC1)C(=O)C
InChI:   InChI=1/C9H16O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h7-9,11H,3-5H2,1-2H3/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=31.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -0.37998  SlogP: 0.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117446  Sterimol/B1: 2.82187  Sterimol/B2: 3.04164  Sterimol/B3: 3.31026
  Sterimol/B4: 4.53005  Sterimol/L: 12.532 
 
 Surface and Volume Properties
  Accessible surface: 372.882  Positive charged surface: 288.721  Negative charged surface: 84.1615  Volume: 175.5
  Hydrophobic surface: 299.953  Hydrophilic surface: 72.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.