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CHEMBLOCK-ZINC05344411

 MMsINC code: MMs00580996
Type: Neutral
Formula: C13H18N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1NNC(=O)c1ccc(O)cc1
InChI:   InChI=1/C13H18N2O7/c16-5-8-9(18)10(19)11(20)13(22-8)15-14-12(21)6-1-3-7(17)4-2-6/h1-4,8-11,13,15-20H,5H2,(H,14,21)/t8-,9+,10+,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.294 g/mol  logS: -0.2284  SlogP: -2.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983367  Sterimol/B1: 2.50746  Sterimol/B2: 3.9927  Sterimol/B3: 5.31582
  Sterimol/B4: 5.994  Sterimol/L: 15.6789 
 
 Surface and Volume Properties
  Accessible surface: 536.036  Positive charged surface: 356.172  Negative charged surface: 179.864  Volume: 268.25
  Hydrophobic surface: 259.413  Hydrophilic surface: 276.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.