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NCID-ZINC04974917

 MMsINC code: MMs02422972
Type: Neutral
Formula: C16H22N2O7
SMILES:   O=C1c2c(N(CN(CC(O)C(O)C(O)C(O)CO)C)C1=O)cccc2
InChI:   InChI=1/C16H22N2O7/c1-17(6-11(20)14(23)15(24)12(21)7-19)8-18-10-5-3-2-4-9(10)13(22)16(18)25/h2-5,11-12,14-15,19-21,23-24H,6-8H2,1H3/t11-,12-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=129.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.359 g/mol  logS: -0.52542  SlogP: -2.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048819  Sterimol/B1: 3.04352  Sterimol/B2: 3.19873  Sterimol/B3: 3.43143
  Sterimol/B4: 6.22706  Sterimol/L: 18.6035 
 
 Surface and Volume Properties
  Accessible surface: 586.329  Positive charged surface: 379.999  Negative charged surface: 206.331  Volume: 316.125
  Hydrophobic surface: 307.225  Hydrophilic surface: 279.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.