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PUBCHEM-ZINC01464266

MMsINC code: MMs02809589

Type: Neutral
Formula: C18H21NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc2c(cc1)cccc2
InChI:   InChI=1/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -3.05766  SlogP: 0.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642923  Sterimol/B1: 2.14657  Sterimol/B2: 2.77768  Sterimol/B3: 3.62186
  Sterimol/B4: 10.8589  Sterimol/L: 15.433 
 
 Surface and Volume Properties
  Accessible surface: 587.935  Positive charged surface: 371.392  Negative charged surface: 204.059  Volume: 319.5
  Hydrophobic surface: 420.411  Hydrophilic surface: 167.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.