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PUBCHEM-ZINC03159498

 MMsINC code: MMs03003052
Type: Neutral
Formula: C13H10O5
SMILES:   o1c(ccc1C(O)=O)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H10O5/c1-17-13(16)9-4-2-8(3-5-9)10-6-7-11(18-10)12(14)15/h2-7H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.218 g/mol  logS: -3.88276  SlogP: 2.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00356231  Sterimol/B1: 2.37447  Sterimol/B2: 2.37553  Sterimol/B3: 3.95313
  Sterimol/B4: 4.02328  Sterimol/L: 16.2258 
 
 Surface and Volume Properties
  Accessible surface: 469.572  Positive charged surface: 281.427  Negative charged surface: 188.145  Volume: 222.875
  Hydrophobic surface: 319.897  Hydrophilic surface: 149.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03003053
PUBCHEM-ZINC03159498