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PUBCHEM-ZINC02136161

 MMsINC code: MMs02875278
Type: Neutral
Formula: C17H16O4
SMILES:   OC(=O)C(=O)Cc1ccccc1-c1ccccc1CCO
InChI:   InChI=1/C17H16O4/c18-10-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-16(19)17(20)21/h1-8,18H,9-11H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -4.00597  SlogP: 2.08454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43222  Sterimol/B1: 2.51262  Sterimol/B2: 3.38901  Sterimol/B3: 5.02956
  Sterimol/B4: 9.17992  Sterimol/L: 12.6232 
 
 Surface and Volume Properties
  Accessible surface: 497.858  Positive charged surface: 301.261  Negative charged surface: 196.224  Volume: 273.125
  Hydrophobic surface: 323.113  Hydrophilic surface: 174.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02875279
PUBCHEM-ZINC02136161