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NCID-ZINC05105425

MMsINC code: MMs02441735

Type: Neutral
Formula: C12H15NO6
SMILES:   O1CC(O)C(O)C(O)C1NC(Oc1ccccc1)=O
InChI:   InChI=1/C12H15NO6/c14-8-6-18-11(10(16)9(8)15)13-12(17)19-7-4-2-1-3-5-7/h1-5,8-11,14-16H,6H2,(H,13,17)/t8-,9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.253 g/mol  logS: -1.13685  SlogP: -0.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553693  Sterimol/B1: 2.77966  Sterimol/B2: 3.76679  Sterimol/B3: 3.95829
  Sterimol/B4: 4.09066  Sterimol/L: 15.0667 
 
 Surface and Volume Properties
  Accessible surface: 489.423  Positive charged surface: 316.162  Negative charged surface: 173.261  Volume: 237.375
  Hydrophobic surface: 294.798  Hydrophilic surface: 194.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.