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NCID-ZINC05601371

 MMsINC code: MMs02479363
Type: Neutral
Formula: C10H16O2
SMILES:   O1C2CC(CC(O)C12C)C(C)=C
InChI:   InChI=1/C10H16O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=35.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.76908  SlogP: 1.4909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186154  Sterimol/B1: 2.07432  Sterimol/B2: 3.81162  Sterimol/B3: 4.29625
  Sterimol/B4: 4.9007  Sterimol/L: 11.1698 
 
 Surface and Volume Properties
  Accessible surface: 374.897  Positive charged surface: 248.952  Negative charged surface: 125.945  Volume: 181.625
  Hydrophobic surface: 277.867  Hydrophilic surface: 97.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.