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NCID-ZINC01565390

 MMsINC code: MMs02226941
Type: Neutral
Formula: C11H16O3
SMILES:   O1C2(C(=CC1=O)C(CC(O)C2)(C)C)C
InChI:   InChI=1/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=79.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.246 g/mol  logS: -2.25237  SlogP: 1.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473896  Sterimol/B1: 3.45614  Sterimol/B2: 3.88408  Sterimol/B3: 4.5109
  Sterimol/B4: 5.12669  Sterimol/L: 9.08731 
 
 Surface and Volume Properties
  Accessible surface: 366.04  Positive charged surface: 235.406  Negative charged surface: 130.634  Volume: 190
  Hydrophobic surface: 222.98  Hydrophilic surface: 143.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.