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ASINEX-ZINC00136307

 MMsINC code: MMs00081119
Type: Ionized
Formula: C11H14O4-2
SMILES:   O=C([O-])C12CC(CCC1)(CCC2)C(=O)[O-]
InChI:   InChI=1/C11H16O4/c12-8(13)10-3-1-4-11(7-10,9(14)15)6-2-5-10/h1-7H2,(H,12,13)(H,14,15)/p-2/t10-,11+

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Potential Energy
Epot(MMFF94)=58.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.70217  SlogP: -0.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.545552  Sterimol/B1: 2.42863  Sterimol/B2: 2.54014  Sterimol/B3: 5.49925
  Sterimol/B4: 5.70455  Sterimol/L: 10.9231 
 
 Surface and Volume Properties
  Accessible surface: 365.277  Positive charged surface: 215.533  Negative charged surface: 149.744  Volume: 192.125
  Hydrophobic surface: 217.734  Hydrophilic surface: 147.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00081118
ASINEX-ZINC00136307