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CHEMBRIDGE-ZINC02985415

 MMsINC code: MMs00745901
Type: Neutral
Formula: C21H26O5
SMILES:   O(CCCOc1ccc(cc1OC)\C=C\C)c1c(OC)cccc1OC
InChI:   InChI=1/C21H26O5/c1-5-8-16-11-12-17(20(15-16)24-4)25-13-7-14-26-21-18(22-2)9-6-10-19(21)23-3/h5-6,8-12,15H,7,13-14H2,1-4H3/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.434 g/mol  logS: -5.05998  SlogP: 4.5934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108964  Sterimol/B1: 2.57073  Sterimol/B2: 5.85329  Sterimol/B3: 6.00257
  Sterimol/B4: 9.15319  Sterimol/L: 19.4188 
 
 Surface and Volume Properties
  Accessible surface: 707.02  Positive charged surface: 534.324  Negative charged surface: 172.696  Volume: 363.25
  Hydrophobic surface: 661.943  Hydrophilic surface: 45.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.