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AURORAFEINCHEMIE-ZINC03851576

 MMsINC code: MMs00457405
Type: Neutral
Formula: C9H16O2
SMILES:   OC1CCC=CC(O)C1(C)C
InChI:   InChI=1/C9H16O2/c1-9(2)7(10)5-3-4-6-8(9)11/h3,5,7-8,10-11H,4,6H2,1-2H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=59.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -0.52912  SlogP: 1.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468911  Sterimol/B1: 1.969  Sterimol/B2: 3.64686  Sterimol/B3: 4.66862
  Sterimol/B4: 5.16976  Sterimol/L: 8.96333 
 
 Surface and Volume Properties
  Accessible surface: 335.256  Positive charged surface: 248.737  Negative charged surface: 86.5184  Volume: 164.5
  Hydrophobic surface: 210.318  Hydrophilic surface: 124.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.