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MAYBRIDGE-ZINC00084047

 MMsINC code: MMs02129347
Type: Neutral
Formula: C9H12O2
SMILES:   OC(=O)C1(C2CC(C1)C=C2)C
InChI:   InChI=1/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -0.89153  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39411  Sterimol/B1: 2.00538  Sterimol/B2: 3.4053  Sterimol/B3: 3.71575
  Sterimol/B4: 5.42282  Sterimol/L: 9.55147 
 
 Surface and Volume Properties
  Accessible surface: 324.233  Positive charged surface: 222.706  Negative charged surface: 101.527  Volume: 153
  Hydrophobic surface: 203.471  Hydrophilic surface: 120.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02129348
MAYBRIDGE-ZINC00084047