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ASINEX-ZINC04825484

MMsINC code: MMs00374987

Type: Ionized
Formula: C17H18NO4-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)C2C1CCCC2
InChI:   InChI=1/C17H19NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,22)/p-1/t12-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.334 g/mol  logS: -3.37471  SlogP: 0.52277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200726  Sterimol/B1: 2.39975  Sterimol/B2: 3.77666  Sterimol/B3: 4.28811
  Sterimol/B4: 7.87975  Sterimol/L: 12.7101 
 
 Surface and Volume Properties
  Accessible surface: 497.525  Positive charged surface: 298.066  Negative charged surface: 199.459  Volume: 284.5
  Hydrophobic surface: 379.836  Hydrophilic surface: 117.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00374986
ASINEX-ZINC04825484