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CHEMBRIDGE-ZINC02984117

MMsINC code: MMs00745388

Type: Neutral
Formula: C19H22O4
SMILES:   O(CCCCOc1ccc(cc1)C=O)c1ccc(cc1OC)C
InChI:   InChI=1/C19H22O4/c1-15-5-10-18(19(13-15)21-2)23-12-4-3-11-22-17-8-6-16(14-20)7-9-17/h5-10,13-14H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -4.21393  SlogP: 4.05412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00713322  Sterimol/B1: 2.37603  Sterimol/B2: 2.51213  Sterimol/B3: 2.9169
  Sterimol/B4: 7.08247  Sterimol/L: 20.9176 
 
 Surface and Volume Properties
  Accessible surface: 630.427  Positive charged surface: 434.068  Negative charged surface: 196.359  Volume: 318.5
  Hydrophobic surface: 547.727  Hydrophilic surface: 82.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.