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CHEMDIV-ZINC00207158

MMsINC code: MMs00839786

Type: Neutral
Formula: C20H22O5
SMILES:   O1C(c2cc(OCC)c(OCC)cc2CC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H22O5/c1-4-23-17-10-14-11-19(21)25-20(16(14)12-18(17)24-5-2)13-6-8-15(22-3)9-7-13/h6-10,12,20H,4-5,11H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -4.52394  SlogP: 3.77677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139982  Sterimol/B1: 2.84346  Sterimol/B2: 5.36332  Sterimol/B3: 5.71819
  Sterimol/B4: 7.34754  Sterimol/L: 16.5203 
 
 Surface and Volume Properties
  Accessible surface: 613.417  Positive charged surface: 434.807  Negative charged surface: 178.611  Volume: 332.875
  Hydrophobic surface: 485.164  Hydrophilic surface: 128.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.