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PUBCHEM-ZINC05955576

 MMsINC code: MMs03459193
Type: Ionized
Formula: C17H18NO6-
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)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.332 g/mol  logS: -3.45717  SlogP: 0.4063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599038  Sterimol/B1: 2.59917  Sterimol/B2: 4.44055  Sterimol/B3: 4.69413
  Sterimol/B4: 6.00281  Sterimol/L: 16.0108 
 
 Surface and Volume Properties
  Accessible surface: 562.407  Positive charged surface: 319.902  Negative charged surface: 237.945  Volume: 307.125
  Hydrophobic surface: 333.696  Hydrophilic surface: 228.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03459192
PUBCHEM-ZINC05955576