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NCID-ZINC05179608

 MMsINC code: MMs02446011
Type: Neutral
Formula: C10H18O2
SMILES:   OC1(CCC(O)(C=C1)C)C(C)C
InChI:   InChI=1/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=36.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.30162  SlogP: 1.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197807  Sterimol/B1: 2.49686  Sterimol/B2: 3.12268  Sterimol/B3: 3.90318
  Sterimol/B4: 4.8554  Sterimol/L: 10.3954 
 
 Surface and Volume Properties
  Accessible surface: 364.27  Positive charged surface: 251.452  Negative charged surface: 112.818  Volume: 183.375
  Hydrophobic surface: 220.212  Hydrophilic surface: 144.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.