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MAYBRIDGE-ZINC00135155

 MMsINC code: MMs02138124
Type: Neutral
Formula: C23H18O3
SMILES:   O1c2c(cccc2)C(=O)/C(=C\c2ccc(OC)cc2)/C1c1ccccc1
InChI:   InChI=1/C23H18O3/c1-25-18-13-11-16(12-14-18)15-20-22(24)19-9-5-6-10-21(19)26-23(20)17-7-3-2-4-8-17/h2-15,23H,1H3/b20-15+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.394 g/mol  logS: -5.9906  SlogP: 5.1907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100953  Sterimol/B1: 3.14988  Sterimol/B2: 4.4389  Sterimol/B3: 5.44031
  Sterimol/B4: 6.29842  Sterimol/L: 15.4412 
 
 Surface and Volume Properties
  Accessible surface: 587.863  Positive charged surface: 346.822  Negative charged surface: 241.04  Volume: 334
  Hydrophobic surface: 547.329  Hydrophilic surface: 40.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.