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CHEMBRIDGE-ZINC03876311

 MMsINC code: MMs00755238
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1ccc(cc1C(=O)CC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-3-6-13(7-4-11)16(19)10-17(20)14-9-12(2)5-8-15(14)18/h3-9,18H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.25685  SlogP: 3.46474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00886571  Sterimol/B1: 2.31787  Sterimol/B2: 2.51274  Sterimol/B3: 3.60023
  Sterimol/B4: 5.76356  Sterimol/L: 16.1849 
 
 Surface and Volume Properties
  Accessible surface: 518.014  Positive charged surface: 303.758  Negative charged surface: 214.256  Volume: 267.75
  Hydrophobic surface: 420.09  Hydrophilic surface: 97.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00755237
CHEMBRIDGE-ZINC03876311