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NCID-ZINC05836652

 MMsINC code: MMs02504756
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+/m0/s1

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Potential Energy
Epot(MMFF94)=60.8514 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: 0.147599  Sterimol/B1: 3.96315  Sterimol/B2: 4.41605  Sterimol/B3: 5.99739
  Sterimol/B4: 6.56115  Sterimol/L: 15.3458 
 
 Surface and Volume Properties
  Accessible surface: 588.761  Positive charged surface: 368.93  Negative charged surface: 219.831  Volume: 325.5
  Hydrophobic surface: 377.64  Hydrophilic surface: 211.121
 
 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.