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ASINEX-ZINC00887331

MMsINC code: MMs00208522

Type: Ionized
Formula: C20H18NO5-
SMILES:   O(C(C)C)c1ccc(cc1)C1CC(=O)N(C1=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H19NO5/c1-12(2)26-16-9-5-13(6-10-16)17-11-18(22)21(19(17)23)15-7-3-14(4-8-15)20(24)25/h3-10,12,17H,11H2,1-2H3,(H,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.53763  SlogP: 1.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925462  Sterimol/B1: 3.11885  Sterimol/B2: 3.36434  Sterimol/B3: 4.65782
  Sterimol/B4: 7.488  Sterimol/L: 17.6914 
 
 Surface and Volume Properties
  Accessible surface: 607.337  Positive charged surface: 325.628  Negative charged surface: 281.708  Volume: 331.375
  Hydrophobic surface: 413.238  Hydrophilic surface: 194.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00208521
ASINEX-ZINC00887331