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NCID-ZINC05836659

 MMsINC code: MMs02504758
Type: Neutral
Formula: C16H20N2O9
SMILES:   O1C(COC(=O)C)C(CC(OC)=O)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C16H20N2O9/c1-8(19)25-7-11-10(6-13(22)24-3)14(26-9(2)20)15(27-11)18-5-4-12(21)17-16(18)23/h4-5,10-11,14-15H,6-7H2,1-3H3,(H,17,21,23)/t10-,11+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.341 g/mol  logS: -1.67675  SlogP: -0.5491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123874  Sterimol/B1: 3.6644  Sterimol/B2: 4.23372  Sterimol/B3: 6.29753
  Sterimol/B4: 8.00288  Sterimol/L: 15.296 
 
 Surface and Volume Properties
  Accessible surface: 599.993  Positive charged surface: 380.373  Negative charged surface: 219.62  Volume: 325.375
  Hydrophobic surface: 385.041  Hydrophilic surface: 214.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.