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CHEMBLOCK-ZINC00077099

 MMsINC code: MMs00494189
Type: Neutral
Formula: C11H14O3
SMILES:   o1c(ccc1C)C(O)C#CC(O)(C)C
InChI:   InChI=1/C11H14O3/c1-8-4-5-10(14-8)9(12)6-7-11(2,3)13/h4-5,9,12-13H,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.60098  SlogP: 1.49123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145049  Sterimol/B1: 2.30189  Sterimol/B2: 2.56706  Sterimol/B3: 4.86968
  Sterimol/B4: 5.60788  Sterimol/L: 13.1691 
 
 Surface and Volume Properties
  Accessible surface: 449.424  Positive charged surface: 272.936  Negative charged surface: 176.488  Volume: 198.5
  Hydrophobic surface: 296.717  Hydrophilic surface: 152.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.