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ASINEX-ZINC03767770

 MMsINC code: MMs00290202
Type: Ionized
Formula: C18H17NO4-2
SMILES:   O=C([O-])C(\C(=C(/C)\c1c2c(n(c1)C)cccc2)\C(=O)[O-])=C(C)C
InChI:   InChI=1/C18H19NO4/c1-10(2)15(17(20)21)16(18(22)23)11(3)13-9-19(4)14-8-6-5-7-12(13)14/h5-9H,1-4H3,(H,20,21)(H,22,23)/p-2/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.06736  SlogP: 1.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.494812  Sterimol/B1: 3.03732  Sterimol/B2: 3.54985  Sterimol/B3: 6.51606
  Sterimol/B4: 7.11278  Sterimol/L: 11.7752 
 
 Surface and Volume Properties
  Accessible surface: 520.857  Positive charged surface: 291.989  Negative charged surface: 226.822  Volume: 304.125
  Hydrophobic surface: 387.747  Hydrophilic surface: 133.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00290201
ASINEX-ZINC03767770