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ACROSORGANICS-ZINC03779067

MMsINC code: MMs00015072

Type: Neutral
Formula: C20H18NO4+
SMILES:   O1c2c(OC1)cc-1c(CC[n+]3c-1cc1c(c3)c(OC)c(OC)cc1)c2
InChI:   InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.367 g/mol  logS: -4.50915  SlogP: 3.36267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196616  Sterimol/B1: 2.82368  Sterimol/B2: 2.85819  Sterimol/B3: 3.09292
  Sterimol/B4: 6.62011  Sterimol/L: 17.4556 
 
 Surface and Volume Properties
  Accessible surface: 567.704  Positive charged surface: 423.097  Negative charged surface: 129.853  Volume: 311.625
  Hydrophobic surface: 474.197  Hydrophilic surface: 93.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.