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IBS-ZINC00490948

 MMsINC code: MMs01738373
Type: Neutral
Formula: C21H20O4
SMILES:   O1C=C(C(=O)c2c1cc(OCC=C(C)C)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.387 g/mol  logS: -5.51707  SlogP: 4.6564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155497  Sterimol/B1: 2.05849  Sterimol/B2: 2.4996  Sterimol/B3: 3.41649
  Sterimol/B4: 5.8177  Sterimol/L: 21.7214 
 
 Surface and Volume Properties
  Accessible surface: 626.389  Positive charged surface: 389.95  Negative charged surface: 236.44  Volume: 332.5
  Hydrophobic surface: 556.169  Hydrophilic surface: 70.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.