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CHEMSTAR-ZINC04016861

 MMsINC code: MMs01087758
Type: Neutral
Formula: C18H24N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1N(C(=O)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H24N2O6/c1-10(22)20(18-17(25)16(24)15(23)14(9-21)26-18)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,14-19,21,23-25H,6-7,9H2,1H3/t14-,15+,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -1.1458  SlogP: -0.64123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204402  Sterimol/B1: 2.48827  Sterimol/B2: 3.60908  Sterimol/B3: 5.83118
  Sterimol/B4: 8.38406  Sterimol/L: 13.8822 
 
 Surface and Volume Properties
  Accessible surface: 557.119  Positive charged surface: 365.525  Negative charged surface: 187.704  Volume: 328.5
  Hydrophobic surface: 326.87  Hydrophilic surface: 230.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.