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CHEMDIV-ZINC01085395

 MMsINC code: MMs00862447
Type: Neutral
Formula: C21H18O2
SMILES:   OC(=O)C(C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18O2/c22-21(23)20(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19-20H,(H,22,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.373 g/mol  logS: -4.76214  SlogP: 4.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24903  Sterimol/B1: 2.48924  Sterimol/B2: 3.73259  Sterimol/B3: 3.87225
  Sterimol/B4: 9.48991  Sterimol/L: 14.2314 
 
 Surface and Volume Properties
  Accessible surface: 531.791  Positive charged surface: 307.286  Negative charged surface: 224.505  Volume: 306.875
  Hydrophobic surface: 461.378  Hydrophilic surface: 70.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00862448
CHEMDIV-ZINC01085395