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PUBCHEM-ZINC05955576

 MMsINC code: MMs03459192
Type: Neutral
Formula: C17H19NO6
SMILES:   O1C=2C(C=CC(=O)C=2C)=C(C=C1O)CC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H19NO6/c1-8(2)15(17(22)23)18-13(20)6-10-7-14(21)24-16-9(3)12(19)5-4-11(10)16/h4-5,7-8,15,21H,6H2,1-3H3,(H,18,20)(H,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -3.19672  SlogP: 1.741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783876  Sterimol/B1: 2.53947  Sterimol/B2: 5.10769  Sterimol/B3: 5.15335
  Sterimol/B4: 5.41926  Sterimol/L: 15.1761 
 
 Surface and Volume Properties
  Accessible surface: 562.418  Positive charged surface: 349.35  Negative charged surface: 209.486  Volume: 301.75
  Hydrophobic surface: 323.463  Hydrophilic surface: 238.955
 
 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


MMs03459193
PUBCHEM-ZINC05955576