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NCID-ZINC05707208

 MMsINC code: MMs02488060
Type: Neutral
Formula: C16H17N3O7
SMILES:   O(C)C1=C(C)C(=O)c2n3c(c(c2C1=O)COC(=O)N)C(OC(=O)N)CC3
InChI:   InChI=1/C16H17N3O7/c1-6-12(20)11-9(13(21)14(6)24-2)7(5-25-15(17)22)10-8(26-16(18)23)3-4-19(10)11/h8H,3-5H2,1-2H3,(H2,17,22)(H2,18,23)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.326 g/mol  logS: -2.40428  SlogP: 1.5512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138018  Sterimol/B1: 3.13572  Sterimol/B2: 3.40337  Sterimol/B3: 4.85095
  Sterimol/B4: 8.77053  Sterimol/L: 14.7394 
 
 Surface and Volume Properties
  Accessible surface: 597.634  Positive charged surface: 412.276  Negative charged surface: 185.358  Volume: 309.5
  Hydrophobic surface: 278.141  Hydrophilic surface: 319.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.