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NCID-ZINC05046112

 MMsINC code: MMs02431600
Type: Ionized
Formula: C12H10O4-2
SMILES:   O=C([O-])C=1C2C3CC(=CC3C(C=1)C2)C(=O)[O-]
InChI:   InChI=1/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)/p-2/t5-,7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=100.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.26372  SlogP: -1.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182584  Sterimol/B1: 2.26714  Sterimol/B2: 3.05677  Sterimol/B3: 4.45974
  Sterimol/B4: 5.54935  Sterimol/L: 12.3877 
 
 Surface and Volume Properties
  Accessible surface: 395.708  Positive charged surface: 215.398  Negative charged surface: 180.309  Volume: 192.75
  Hydrophobic surface: 183.635  Hydrophilic surface: 212.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02431599
NCID-ZINC05046112