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NCID-ZINC04921330

 MMsINC code: MMs02416386
Type: Neutral
Formula: C19H22N2O7
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1N1C=CC(OCC)=NC1=O
InChI:   InChI=1/C19H22N2O7/c1-2-25-13-8-9-21(19(24)20-13)17-15(23)14(22)16-12(27-17)10-26-18(28-16)11-6-4-3-5-7-11/h3-9,12,14-18,22-23H,2,10H2,1H3/t12-,14-,15+,16-,17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.392 g/mol  logS: -2.81452  SlogP: 1.0271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231645  Sterimol/B1: 3.28677  Sterimol/B2: 3.30133  Sterimol/B3: 3.90613
  Sterimol/B4: 5.11591  Sterimol/L: 21.373 
 
 Surface and Volume Properties
  Accessible surface: 642.231  Positive charged surface: 422.729  Negative charged surface: 219.502  Volume: 346
  Hydrophobic surface: 470.69  Hydrophilic surface: 171.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.