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ASINEX-ZINC00077211

 MMsINC code: MMs00070322
Type: Neutral
Formula: C15H13NO5
SMILES:   O=C/1NC(C)=C(C(OC)=O)\C\1=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H13NO5/c1-8-12(15(20)21-2)11(13(17)16-8)7-9-3-5-10(6-4-9)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.271 g/mol  logS: -3.16115  SlogP: 1.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336485  Sterimol/B1: 2.53366  Sterimol/B2: 2.69077  Sterimol/B3: 3.03504
  Sterimol/B4: 7.71365  Sterimol/L: 14.6265 
 
 Surface and Volume Properties
  Accessible surface: 507.376  Positive charged surface: 326.186  Negative charged surface: 181.19  Volume: 257.375
  Hydrophobic surface: 321.479  Hydrophilic surface: 185.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00070323
ASINEX-ZINC00077211