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NCID-ZINC01709981

 MMsINC code: MMs02337259
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)C1C2CC(C1)C2(C)C
InChI:   InChI=1/C9H14O2/c1-9(2)5-3-6(8(10)11)7(9)4-5/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=63.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.3693  SlogP: 1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242735  Sterimol/B1: 3.03454  Sterimol/B2: 3.05838  Sterimol/B3: 3.91045
  Sterimol/B4: 4.23398  Sterimol/L: 10.3915 
 
 Surface and Volume Properties
  Accessible surface: 335.237  Positive charged surface: 169.529  Negative charged surface: 88.1107  Volume: 157.625
  Hydrophobic surface: 211.912  Hydrophilic surface: 123.325
 
 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


MMs02337260
NCID-ZINC01709981