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NCID-ZINC01599887

 MMsINC code: MMs02253102
Type: Ionized
Formula: C12H19O3-
SMILES:   O=C(/C(=C/C(=O)[O-])/C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C12H20O3/c1-11(2,3)8(7-9(13)14)10(15)12(4,5)6/h7H,1-6H3,(H,13,14)/p-1/b8-7+

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Potential Energy
Epot(MMFF94)=42.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.281 g/mol  logS: -2.85928  SlogP: 1.324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271983  Sterimol/B1: 2.40645  Sterimol/B2: 4.22854  Sterimol/B3: 4.91364
  Sterimol/B4: 5.24398  Sterimol/L: 10.6196 
 
 Surface and Volume Properties
  Accessible surface: 408.869  Positive charged surface: 242.12  Negative charged surface: 166.749  Volume: 225.875
  Hydrophobic surface: 228.563  Hydrophilic surface: 180.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02253101
NCID-ZINC01599887