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PUBCHEM-ZINC02580887

 MMsINC code: MMs02903945
Type: Neutral
Formula: C16H12O4
SMILES:   o1c2c(cc(cc2)CCC(=O)C(O)=O)c2c1cccc2
InChI:   InChI=1/C16H12O4/c17-13(16(18)19)7-5-10-6-8-15-12(9-10)11-3-1-2-4-14(11)20-15/h1-4,6,8-9H,5,7H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.268 g/mol  logS: -4.92103  SlogP: 3.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434221  Sterimol/B1: 2.49394  Sterimol/B2: 3.12269  Sterimol/B3: 3.81696
  Sterimol/B4: 7.06819  Sterimol/L: 16.3982 
 
 Surface and Volume Properties
  Accessible surface: 496.064  Positive charged surface: 263.414  Negative charged surface: 221.793  Volume: 249.25
  Hydrophobic surface: 343.299  Hydrophilic surface: 152.765
 
 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


MMs02903946
PUBCHEM-ZINC02580887