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NCID-ZINC01647569

 MMsINC code: MMs02288025
Type: Neutral
Formula: C17H23N2O7P
SMILES:   P(OC1c2[nH]ccc2-c2c([nH]c(c2)C(OC)=O)C1OC)(OCC)(OCC)=O
InChI:   InChI=1/C17H23N2O7P/c1-5-24-27(21,25-6-2)26-16-13-10(7-8-18-13)11-9-12(17(20)23-4)19-14(11)15(16)22-3/h7-9,15-16,18-19H,5-6H2,1-4H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.352 g/mol  logS: -2.70661  SlogP: 2.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188285  Sterimol/B1: 3.43398  Sterimol/B2: 4.47464  Sterimol/B3: 6.37509
  Sterimol/B4: 8.05976  Sterimol/L: 16.5533 
 
 Surface and Volume Properties
  Accessible surface: 672.073  Positive charged surface: 461.16  Negative charged surface: 202.047  Volume: 356.125
  Hydrophobic surface: 466.167  Hydrophilic surface: 205.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.