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NCID-ZINC04958420

 MMsINC code: MMs02418622
Type: Neutral
Formula: C10H16O2
SMILES:   OC1(CCC(CC1=O)C(C)=C)C
InChI:   InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.69087  SlogP: 1.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235703  Sterimol/B1: 1.969  Sterimol/B2: 3.62158  Sterimol/B3: 3.81519
  Sterimol/B4: 4.85554  Sterimol/L: 10.9954 
 
 Surface and Volume Properties
  Accessible surface: 366.386  Positive charged surface: 229.244  Negative charged surface: 137.142  Volume: 179.875
  Hydrophobic surface: 238.523  Hydrophilic surface: 127.863
 
 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.