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NCID-ZINC04683188

 MMsINC code: MMs02392839
Type: Neutral
Formula: C20H22O4
SMILES:   O1c2c(cc(cc2OC)\C=C/C)C(C)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5-/t12-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -4.7547  SlogP: 4.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10571  Sterimol/B1: 3.38256  Sterimol/B2: 3.78195  Sterimol/B3: 5.19808
  Sterimol/B4: 5.94518  Sterimol/L: 16.3184 
 
 Surface and Volume Properties
  Accessible surface: 584.049  Positive charged surface: 421.132  Negative charged surface: 162.917  Volume: 321.125
  Hydrophobic surface: 473.221  Hydrophilic surface: 110.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.