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ASINEX-ZINC04201785

 MMsINC code: MMs00317569
Type: Neutral
Formula: C19H26N2O6
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCCOC(C)C)=O
InChI:   InChI=1/C19H26N2O6/c1-5-25-15-10-13(6-7-14(15)22)17-16(12(4)20-19(24)21-17)18(23)27-9-8-26-11(2)3/h6-7,10-11,17,22H,5,8-9H2,1-4H3,(H2,20,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.425 g/mol  logS: -3.33026  SlogP: 2.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303964  Sterimol/B1: 2.27298  Sterimol/B2: 2.962  Sterimol/B3: 6.57755
  Sterimol/B4: 9.29478  Sterimol/L: 13.6434 
 
 Surface and Volume Properties
  Accessible surface: 618.947  Positive charged surface: 415.238  Negative charged surface: 203.709  Volume: 357.875
  Hydrophobic surface: 396.766  Hydrophilic surface: 222.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.