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CHEMBRIDGE-ZINC02444376

 MMsINC code: MMs00709237
Type: Neutral
Formula: C20H18O4
SMILES:   O1c2cc(OCc3cc(OC)ccc3)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C20H18O4/c1-22-14-5-2-4-13(10-14)12-23-15-8-9-17-16-6-3-7-18(16)20(21)24-19(17)11-15/h2,4-5,8-11H,3,6-7,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -5.40019  SlogP: 4.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450941  Sterimol/B1: 2.4302  Sterimol/B2: 4.26058  Sterimol/B3: 4.31332
  Sterimol/B4: 5.67501  Sterimol/L: 18.5379 
 
 Surface and Volume Properties
  Accessible surface: 583.473  Positive charged surface: 381.025  Negative charged surface: 202.448  Volume: 308
  Hydrophobic surface: 501.974  Hydrophilic surface: 81.499
 
 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.