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ASINEX-ZINC00124210

 MMsINC code: MMs00079042
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)N(C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C17H22N2O5/c1-5-23-13-9-11(7-8-12(13)20)15-14(16(21)24-6-2)10(3)19(4)17(22)18-15/h7-9,15,20H,5-6H2,1-4H3,(H,18,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -2.75442  SlogP: 2.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257237  Sterimol/B1: 2.39923  Sterimol/B2: 3.28448  Sterimol/B3: 5.83628
  Sterimol/B4: 9.0842  Sterimol/L: 13.394 
 
 Surface and Volume Properties
  Accessible surface: 572.208  Positive charged surface: 413.832  Negative charged surface: 158.375  Volume: 315.375
  Hydrophobic surface: 389.613  Hydrophilic surface: 182.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.