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IFLAB-ZINC04387904

 MMsINC code: MMs02051024
Type: Neutral
Formula: C19H22O4
SMILES:   O1c2c(C3=C(CCCC3)C1=O)ccc(OC)c2OCC=C(C)C
InChI:   InChI=1/C19H22O4/c1-12(2)10-11-22-18-16(21-3)9-8-14-13-6-4-5-7-15(13)19(20)23-17(14)18/h8-10H,4-7,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -5.30454  SlogP: 4.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429461  Sterimol/B1: 2.2667  Sterimol/B2: 4.39949  Sterimol/B3: 4.56132
  Sterimol/B4: 6.36184  Sterimol/L: 16.3146 
 
 Surface and Volume Properties
  Accessible surface: 579.435  Positive charged surface: 410.179  Negative charged surface: 169.257  Volume: 311.625
  Hydrophobic surface: 495.215  Hydrophilic surface: 84.22
 
 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.