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PUBCHEM-ZINC04095845

 MMsINC code: MMs03089574
Type: Neutral
Formula: C9H11N2O8P
SMILES:   P1(OC2C(O1)C(OC2CO)N1C=CC(=O)NC1=O)(O)=O
InChI:   InChI=1/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.30437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.167 g/mol  logS: -0.35579  SlogP: -2.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173797  Sterimol/B1: 2.91559  Sterimol/B2: 4.20981  Sterimol/B3: 4.77745
  Sterimol/B4: 5.82181  Sterimol/L: 12.467 
 
 Surface and Volume Properties
  Accessible surface: 455.961  Positive charged surface: 254.401  Negative charged surface: 201.56  Volume: 223.875
  Hydrophobic surface: 160.227  Hydrophilic surface: 295.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03089575
PUBCHEM-ZINC04095845