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ASINEX-ZINC00299206

 MMsINC code: MMs00113043
Type: Ionized
Formula: C11H15O2-
SMILES:   O=C([O-])C12CC(CC1)C(C)(C)C2=C
InChI:   InChI=1/C11H16O2/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13/h8H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.239 g/mol  logS: -3.12917  SlogP: 1.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.479678  Sterimol/B1: 2.51063  Sterimol/B2: 3.55501  Sterimol/B3: 4.60023
  Sterimol/B4: 4.93414  Sterimol/L: 9.22955 
 
 Surface and Volume Properties
  Accessible surface: 362.3  Positive charged surface: 220.522  Negative charged surface: 141.778  Volume: 185
  Hydrophobic surface: 232.225  Hydrophilic surface: 130.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00113042
ASINEX-ZINC00299206