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OTAVA-ZINC01992082

 MMsINC code: MMs02578689
Type: Neutral
Formula: C21H23O4+
SMILES:   [o+]1c2c(cc(cc2)CC)c(OCC)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H23O4/c1-5-14-7-9-17-16(11-14)20(24-6-2)13-19(25-17)15-8-10-18(22-3)21(12-15)23-4/h7-13H,5-6H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.411 g/mol  logS: -6.96713  SlogP: 5.35917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02028  Sterimol/B1: 2.03843  Sterimol/B2: 3.48146  Sterimol/B3: 4.53767
  Sterimol/B4: 8.82575  Sterimol/L: 18.1019 
 
 Surface and Volume Properties
  Accessible surface: 642.976  Positive charged surface: 460.617  Negative charged surface: 169.639  Volume: 338.625
  Hydrophobic surface: 558.26  Hydrophilic surface: 84.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.