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NCID-ZINC02045475

 MMsINC code: MMs02379703
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)CC1CC=C(C)C1(C)C
InChI:   InChI=1/C10H16O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.95087  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186979  Sterimol/B1: 3.43803  Sterimol/B2: 3.65435  Sterimol/B3: 3.72389
  Sterimol/B4: 4.31055  Sterimol/L: 11.5152 
 
 Surface and Volume Properties
  Accessible surface: 365.678  Positive charged surface: 240.789  Negative charged surface: 124.89  Volume: 179
  Hydrophobic surface: 224.879  Hydrophilic surface: 140.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02379704
NCID-ZINC02045475