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NCID-ZINC01699472

 MMsINC code: MMs02329540
Type: Neutral
Formula: C16H14O5
SMILES:   O(c1ccc(cc1)CC(O)=O)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C16H14O5/c17-15(18)9-11-1-5-13(6-2-11)21-14-7-3-12(4-8-14)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.283 g/mol  logS: -3.22933  SlogP: 2.73304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056987  Sterimol/B1: 2.84345  Sterimol/B2: 3.1138  Sterimol/B3: 4.43319
  Sterimol/B4: 4.99253  Sterimol/L: 17.61 
 
 Surface and Volume Properties
  Accessible surface: 526.015  Positive charged surface: 318.807  Negative charged surface: 207.207  Volume: 264.125
  Hydrophobic surface: 335.725  Hydrophilic surface: 190.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02329541
NCID-ZINC01699472