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NCID-ZINC01650568

 MMsINC code: MMs02290228
Type: Neutral
Formula: C19H20N2O9
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(OC(=O)C)C(OC(=O)C)C3)c(c2C1=O)COC(=O
)N
InChI:   InChI=1/C19H20N2O9/c1-7-15(24)14-12(16(25)17(7)27-4)10(6-28-19(20)26)13-18(30-9(3)23)11(5-21(13)14)29-8(2)22/h11,18H,5-6H2,1-4H3,(H2,20,26)/t11-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=61.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.374 g/mol  logS: -2.67819  SlogP: 1.5606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125059  Sterimol/B1: 2.15218  Sterimol/B2: 4.06555  Sterimol/B3: 5.02465
  Sterimol/B4: 10.7459  Sterimol/L: 16.6395 
 
 Surface and Volume Properties
  Accessible surface: 677.351  Positive charged surface: 438.421  Negative charged surface: 238.93  Volume: 361
  Hydrophobic surface: 406.166  Hydrophilic surface: 271.185
 
 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.