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PUBCHEM-ZINC04004969

 MMsINC code: MMs03086770
Type: Tautomer
Formula: C18H18N2O6
SMILES:   O1C(=O)C(\C=N/C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(OC1(C)C)=O
InChI:   InChI=1/C18H18N2O6/c1-18(2)25-16(23)12(17(24)26-18)9-20-14(15(21)22)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,19H,7H2,1-2H3,(H,21,22)/b20-9-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.35 g/mol  logS: -3.26501  SlogP: 1.68667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241987  Sterimol/B1: 3.12119  Sterimol/B2: 5.05496  Sterimol/B3: 5.88635
  Sterimol/B4: 7.10053  Sterimol/L: 12.0759 
 
 Surface and Volume Properties
  Accessible surface: 564.208  Positive charged surface: 334.186  Negative charged surface: 227.151  Volume: 319.75
  Hydrophobic surface: 316.092  Hydrophilic surface: 248.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs03086769
PUBCHEM-ZINC04004969