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PUBCHEM-ZINC05817451

 MMsINC code: MMs03396662
Type: Neutral
Formula: C16H17NO6
SMILES:   O1C2=CC(=O)C=CC2=C(C=C1O)CC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C16H17NO6/c1-8(2)15(16(21)22)17-13(19)5-9-6-14(20)23-12-7-10(18)3-4-11(9)12/h3-4,6-8,15,20H,5H2,1-2H3,(H,17,19)(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -3.17977  SlogP: 1.3509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0750582  Sterimol/B1: 2.58852  Sterimol/B2: 4.1212  Sterimol/B3: 4.63369
  Sterimol/B4: 5.64083  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 548.658  Positive charged surface: 327.635  Negative charged surface: 216.474  Volume: 285.375
  Hydrophobic surface: 301.42  Hydrophilic surface: 247.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03396663
PUBCHEM-ZINC05817451