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NCID-ZINC01672688

 MMsINC code: MMs02308727
Type: Ionized
Formula: C10H7O6-3
SMILES:   O=C([O-])C1(CC(=CC(=C1)C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C10H10O6/c1-10(9(15)16)3-5(7(11)12)2-6(4-10)8(13)14/h2-3H,4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.16 g/mol  logS: -1.37924  SlogP: -3.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240827  Sterimol/B1: 2.14807  Sterimol/B2: 4.9095  Sterimol/B3: 5.04321
  Sterimol/B4: 5.73035  Sterimol/L: 9.89578 
 
 Surface and Volume Properties
  Accessible surface: 379.51  Positive charged surface: 148.327  Negative charged surface: 231.184  Volume: 181.875
  Hydrophobic surface: 99.0593  Hydrophilic surface: 280.4507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02308726
NCID-ZINC01672688