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CHEMBRIDGE-ZINC03876224

 MMsINC code: MMs00755185
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1ccc(cc1C(=O)CC(=O)c1ccccc1C)C
InChI:   InChI=1/C17H16O3/c1-11-7-8-15(18)14(9-11)17(20)10-16(19)13-6-4-3-5-12(13)2/h3-9,18H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4505 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: 0.01154  Sterimol/B1: 2.46517  Sterimol/B2: 2.47761  Sterimol/B3: 2.51778
  Sterimol/B4: 7.22716  Sterimol/L: 15.1186 
 
 Surface and Volume Properties
  Accessible surface: 510.849  Positive charged surface: 304.489  Negative charged surface: 206.36  Volume: 267.25
  Hydrophobic surface: 425.301  Hydrophilic surface: 85.548
 
 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:


MMs00755184
CHEMBRIDGE-ZINC03876224