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PUBCHEM-ZINC06523786

 MMsINC code: MMs03781835
Type: Neutral
Formula: C11H15NO5
SMILES:   O1C(CO)C(O)CC1C=1C=C(C)C(=O)NC=1O
InChI:   InChI=1/C11H15NO5/c1-5-2-6(11(16)12-10(5)15)8-3-7(14)9(4-13)17-8/h2,7-9,13-14H,3-4H2,1H3,(H2,12,15,16)/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=46.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.243 g/mol  logS: -0.76834  SlogP: -0.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166413  Sterimol/B1: 1.99699  Sterimol/B2: 3.77537  Sterimol/B3: 4.16342
  Sterimol/B4: 7.27274  Sterimol/L: 12.466 
 
 Surface and Volume Properties
  Accessible surface: 441.138  Positive charged surface: 314.134  Negative charged surface: 127.004  Volume: 213
  Hydrophobic surface: 230.694  Hydrophilic surface: 210.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03781836
PUBCHEM-ZINC06523786


MMs03781837
PUBCHEM-ZINC06523786