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NCID-ZINC01643389

 MMsINC code: MMs02284861
Type: Neutral
Formula: C20H23N2O4P
SMILES:   P(OC)(=O)(C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H23N2O4P/c1-25-27(2,24)19(12-16-13-21-18-11-7-6-10-17(16)18)22-20(23)26-14-15-8-4-3-5-9-15/h3-11,13,19,21H,12,14H2,1-2H3,(H,22,23)/t19-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.388 g/mol  logS: -3.37411  SlogP: 3.71337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729237  Sterimol/B1: 2.38969  Sterimol/B2: 3.66761  Sterimol/B3: 5.50206
  Sterimol/B4: 6.14228  Sterimol/L: 19.5171 
 
 Surface and Volume Properties
  Accessible surface: 640.146  Positive charged surface: 399.905  Negative charged surface: 237.646  Volume: 365.625
  Hydrophobic surface: 502.279  Hydrophilic surface: 137.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.