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NCID-ZINC01764928

 MMsINC code: MMs02369269
Type: Neutral
Formula: C19H22N2O10
SMILES:   O1c2cc(C(=O)N3C(C(OCC)=O)(C(OCC)=O)C(CC3O)C)c([N+](=O)[O-])c
c2OC1
InChI:   InChI=1/C19H22N2O10/c1-4-28-17(24)19(18(25)29-5-2)10(3)6-15(22)20(19)16(23)11-7-13-14(31-9-30-13)8-12(11)21(26)27/h7-8,10,15,22H,4-6,9H2,1-3H3/t10-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=115.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.389 g/mol  logS: -4.07345  SlogP: 0.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341979  Sterimol/B1: 2.53081  Sterimol/B2: 2.86404  Sterimol/B3: 7.20777
  Sterimol/B4: 10.3755  Sterimol/L: 14.3658 
 
 Surface and Volume Properties
  Accessible surface: 629.478  Positive charged surface: 416.129  Negative charged surface: 213.348  Volume: 369.25
  Hydrophobic surface: 387.842  Hydrophilic surface: 241.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.