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PUBCHEM-ZINC02580887

 MMsINC code: MMs02903946
Type: Ionized
Formula: C16H11O4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.26 g/mol  logS: -5.18148  SlogP: 1.83757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475486  Sterimol/B1: 2.48409  Sterimol/B2: 3.09019  Sterimol/B3: 4.12652
  Sterimol/B4: 6.96326  Sterimol/L: 16.0883 
 
 Surface and Volume Properties
  Accessible surface: 488.068  Positive charged surface: 239.446  Negative charged surface: 238.595  Volume: 246.125
  Hydrophobic surface: 342.715  Hydrophilic surface: 145.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02903945
PUBCHEM-ZINC02580887