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NCID-ZINC05085735

 MMsINC code: MMs02439025
Type: Neutral
Formula: C17H25N3O7
SMILES:   O1C(COC(=O)CCC)C(OC(=O)CCC)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C17H25N3O7/c1-3-5-12(21)25-9-10-15(27-13(22)6-4-2)14(23)16(26-10)20-8-7-11(18)19-17(20)24/h7-8,10,14-16,23H,3-6,9H2,1-2H3,(H2,18,19,24)/t10-,14+,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.401 g/mol  logS: -2.74253  SlogP: 0.4339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13034  Sterimol/B1: 3.77405  Sterimol/B2: 4.68185  Sterimol/B3: 5.12639
  Sterimol/B4: 10.1462  Sterimol/L: 16.1233 
 
 Surface and Volume Properties
  Accessible surface: 668.489  Positive charged surface: 475.941  Negative charged surface: 192.549  Volume: 350.75
  Hydrophobic surface: 412.709  Hydrophilic surface: 255.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.