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PUBCHEM-ZINC01531126

 MMsINC code: MMs02813430
Type: Neutral
Formula: C16H21NO6
SMILES:   O(C(=O)C(C)c1c2c([nH]c1)cccc2)CC(O)C(O)C(O)CO
InChI:   InChI=1/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.345 g/mol  logS: -1.50959  SlogP: -0.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601778  Sterimol/B1: 2.13396  Sterimol/B2: 2.54426  Sterimol/B3: 5.33041
  Sterimol/B4: 6.0195  Sterimol/L: 19.0474 
 
 Surface and Volume Properties
  Accessible surface: 587.763  Positive charged surface: 379.724  Negative charged surface: 203.03  Volume: 298.375
  Hydrophobic surface: 342.993  Hydrophilic surface: 244.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.