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NCID-ZINC01598112

 MMsINC code: MMs02251797
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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Potential Energy
Epot(MMFF94)=279.167 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: 0.142446  Sterimol/B1: 2.10022  Sterimol/B2: 3.85066  Sterimol/B3: 4.16481
  Sterimol/B4: 9.74966  Sterimol/L: 14.8609 
 
 Surface and Volume Properties
  Accessible surface: 590.074  Positive charged surface: 393.875  Negative charged surface: 196.199  Volume: 334.75
  Hydrophobic surface: 441.107  Hydrophilic surface: 148.967
 
 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


MMs02251798
NCID-ZINC01598112