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NCID-ZINC01643458

 MMsINC code: MMs02284922
Type: Neutral
Formula: C22H22NO4P
SMILES:   P(O)(=O)(C(NC(OCc1ccccc1)=O)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22NO4P/c24-22(27-17-19-12-6-2-7-13-19)23-21(16-18-10-4-1-5-11-18)28(25,26)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H,23,24)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.395 g/mol  logS: -4.56289  SlogP: 3.27367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121615  Sterimol/B1: 2.44863  Sterimol/B2: 3.08036  Sterimol/B3: 5.06805
  Sterimol/B4: 11.8278  Sterimol/L: 14.8226 
 
 Surface and Volume Properties
  Accessible surface: 660.322  Positive charged surface: 362.636  Negative charged surface: 297.685  Volume: 376.25
  Hydrophobic surface: 561.188  Hydrophilic surface: 99.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.