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PUBCHEM-ZINC06583159

 MMsINC code: MMs03808609
Type: Neutral
Formula: C13H10O4
SMILES:   O=C1c2c(CC1\C=C\C(=O)C(O)=O)cccc2
InChI:   InChI=1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,9H,7H2,(H,16,17)/b6-5+/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.219 g/mol  logS: -2.46315  SlogP: 1.25147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556187  Sterimol/B1: 3.09611  Sterimol/B2: 3.27898  Sterimol/B3: 3.79574
  Sterimol/B4: 4.7232  Sterimol/L: 15.1199 
 
 Surface and Volume Properties
  Accessible surface: 445.205  Positive charged surface: 230.331  Negative charged surface: 214.874  Volume: 209.75
  Hydrophobic surface: 258.332  Hydrophilic surface: 186.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03808610
PUBCHEM-ZINC06583159