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ASINEX-ZINC00059880

MMsINC code: MMs00066780

Type: Ionized
Formula: C16H18NO5-
SMILES:   O(C)c1cc2c(n(CCC(=O)[O-])c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C16H19NO5/c1-4-22-16(20)15-10(2)17(8-7-14(18)19)13-6-5-11(21-3)9-12(13)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.322 g/mol  logS: -2.77971  SlogP: 1.54142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401494  Sterimol/B1: 2.674  Sterimol/B2: 3.14247  Sterimol/B3: 4.33596
  Sterimol/B4: 8.88751  Sterimol/L: 14.6166 
 
 Surface and Volume Properties
  Accessible surface: 554.308  Positive charged surface: 347.948  Negative charged surface: 199.854  Volume: 285.75
  Hydrophobic surface: 389.922  Hydrophilic surface: 164.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00066779
ASINEX-ZINC00059880