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PUBCHEM-ZINC05114017

MMsINC code: MMs03202080

Type: Neutral
Formula: C13H15NO5
SMILES:   Oc1ccc(cc1)C(N\C(=C\C(OC)=O)\C)C(O)=O
InChI:   InChI=1/C13H15NO5/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9/h3-7,12,14-15H,1-2H3,(H,17,18)/b8-7-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.265 g/mol  logS: -1.74617  SlogP: 1.2798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115059  Sterimol/B1: 1.98191  Sterimol/B2: 2.53102  Sterimol/B3: 4.65578
  Sterimol/B4: 7.47862  Sterimol/L: 13.352 
 
 Surface and Volume Properties
  Accessible surface: 496.363  Positive charged surface: 318.009  Negative charged surface: 178.354  Volume: 244.5
  Hydrophobic surface: 334.155  Hydrophilic surface: 162.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03202081
PUBCHEM-ZINC05114017


MMs03202082
PUBCHEM-ZINC05114017


MMs03202083
PUBCHEM-ZINC05114017