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ACROSORGANICS-ZINC00157058

 MMsINC code: MMs00005547
Type: Ionized
Formula: C10H8O4-2
SMILES:   O=C([O-])Cc1cc(ccc1)CC(=O)[O-]
InChI:   InChI=1/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.96752  SlogP: -1.72866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565108  Sterimol/B1: 2.57104  Sterimol/B2: 3.22888  Sterimol/B3: 3.22916
  Sterimol/B4: 5.35558  Sterimol/L: 12.4509 
 
 Surface and Volume Properties
  Accessible surface: 384.339  Positive charged surface: 160.595  Negative charged surface: 223.744  Volume: 174
  Hydrophobic surface: 207.133  Hydrophilic surface: 177.206
 
 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:


MMs00005546
ACROSORGANICS-ZINC00157058