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IBS-ZINC04844036

 MMsINC code: MMs01900904
Type: Ionized
Formula: C8H11O2-
SMILES:   O=C([O-])C1CC1(C)C1CC1
InChI:   InChI=1/C8H12O2/c1-8(5-2-3-5)4-6(8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/p-1/t6-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.174 g/mol  logS: -2.11453  SlogP: 0.1725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329732  Sterimol/B1: 2.13772  Sterimol/B2: 3.10582  Sterimol/B3: 4.24525
  Sterimol/B4: 4.90451  Sterimol/L: 9.7393 
 
 Surface and Volume Properties
  Accessible surface: 326.015  Positive charged surface: 187.133  Negative charged surface: 138.882  Volume: 144.75
  Hydrophobic surface: 188.724  Hydrophilic surface: 137.291
 
 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:


MMs01900903
IBS-ZINC04844036