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NCID-ZINC05462281

 MMsINC code: MMs02464186
Type: Neutral
Formula: C20H20N2O6
SMILES:   O1C(C2OC(OC2C1N1C=CC(=O)NC1=O)(C)C)\C=C/C(=O)c1ccccc1
InChI:   InChI=1/C20H20N2O6/c1-20(2)27-16-14(9-8-13(23)12-6-4-3-5-7-12)26-18(17(16)28-20)22-11-10-15(24)21-19(22)25/h3-11,14,16-18H,1-2H3,(H,21,24,25)/b9-8-/t14-,16-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=103.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.388 g/mol  logS: -4.22884  SlogP: 1.736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759608  Sterimol/B1: 2.02715  Sterimol/B2: 4.04121  Sterimol/B3: 4.17254
  Sterimol/B4: 9.1358  Sterimol/L: 17.7534 
 
 Surface and Volume Properties
  Accessible surface: 609.781  Positive charged surface: 348.531  Negative charged surface: 261.25  Volume: 344.75
  Hydrophobic surface: 408.765  Hydrophilic surface: 201.016
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.