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NCID-ZINC05119165

 MMsINC code: MMs02442685
Type: Neutral
Formula: C18H23N3O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(OCC)=O
InChI:   InChI=1/C18H23N3O10/c1-5-27-18(26)20-13-6-7-21(17(25)19-13)16-15(30-11(4)24)14(29-10(3)23)12(31-16)8-28-9(2)22/h6-7,12,14-16H,5,8H2,1-4H3,(H,19,20,25,26)/t12-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.393 g/mol  logS: -2.61197  SlogP: 0.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445159  Sterimol/B1: 3.52472  Sterimol/B2: 3.93253  Sterimol/B3: 6.68966
  Sterimol/B4: 8.10122  Sterimol/L: 20.0119 
 
 Surface and Volume Properties
  Accessible surface: 734.659  Positive charged surface: 461.511  Negative charged surface: 273.148  Volume: 379.5
  Hydrophobic surface: 468.977  Hydrophilic surface: 265.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.