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AURORAFEINCHEMIE-ZINC03894312

 MMsINC code: MMs00457726
Type: Neutral
Formula: C17H16N2O5
SMILES:   O1C2N3C=C(C)C(=O)N=C3OC(C2)C1COC(=O)c1ccccc1
InChI:   InChI=1/C17H16N2O5/c1-10-8-19-14-7-12(24-17(19)18-15(10)20)13(23-14)9-22-16(21)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3/t12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=60.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.324 g/mol  logS: -3.35327  SlogP: 1.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122643  Sterimol/B1: 2.06319  Sterimol/B2: 3.15865  Sterimol/B3: 4.48124
  Sterimol/B4: 8.41466  Sterimol/L: 14.3698 
 
 Surface and Volume Properties
  Accessible surface: 559.463  Positive charged surface: 326.596  Negative charged surface: 232.868  Volume: 292.75
  Hydrophobic surface: 425.945  Hydrophilic surface: 133.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.