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NCID-ZINC05664642

 MMsINC code: MMs02485292
Type: Neutral
Formula: C18H21NO6
SMILES:   O1C(C)C(NC(OCc2ccccc2)=O)C2C(=CCC(O)C2O)C1=O
InChI:   InChI=1/C18H21NO6/c1-10-15(19-18(23)24-9-11-5-3-2-4-6-11)14-12(17(22)25-10)7-8-13(20)16(14)21/h2-7,10,13-16,20-21H,8-9H2,1H3,(H,19,23)/t10-,13+,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -2.38962  SlogP: 1.1612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113828  Sterimol/B1: 2.41956  Sterimol/B2: 3.15148  Sterimol/B3: 4.98947
  Sterimol/B4: 8.59051  Sterimol/L: 14.8034 
 
 Surface and Volume Properties
  Accessible surface: 586.354  Positive charged surface: 370.315  Negative charged surface: 216.039  Volume: 317.375
  Hydrophobic surface: 384.752  Hydrophilic surface: 201.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.