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PUBCHEM-ZINC05140139

 MMsINC code: MMs03211949
Type: Ionized
Formula: C20H17N2O6-
SMILES:   Oc1cc2c(nc3C=4N(Cc3c2)C(=O)C(CO)=C(C=4)C(O)(CC)C(=O)[O-])cc1
InChI:   InChI=1/C20H18N2O6/c1-2-20(28,19(26)27)14-7-16-17-11(8-22(16)18(25)13(14)9-23)5-10-6-12(24)3-4-15(10)21-17/h3-7,23-24,28H,2,8-9H2,1H3,(H,26,27)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.364 g/mol  logS: -3.55233  SlogP: 0.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655175  Sterimol/B1: 2.17347  Sterimol/B2: 2.9732  Sterimol/B3: 6.37573
  Sterimol/B4: 6.56212  Sterimol/L: 16.1807 
 
 Surface and Volume Properties
  Accessible surface: 585.19  Positive charged surface: 334.677  Negative charged surface: 244.572  Volume: 330.375
  Hydrophobic surface: 326.154  Hydrophilic surface: 259.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03211948
PUBCHEM-ZINC05140139