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PUBCHEM-ZINC03748226

 MMsINC code: MMs03068736
Type: Ionized
Formula: C15H17N2O3-
SMILES:   O(C)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C15H18N2O3/c1-15(2,3)9-5-6-13(20-4)10(7-9)11-8-12(14(18)19)17-16-11/h5-8H,1-4H3,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=51.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.66883  SlogP: 1.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733764  Sterimol/B1: 3.58495  Sterimol/B2: 3.72444  Sterimol/B3: 5.07097
  Sterimol/B4: 5.18745  Sterimol/L: 14.4991 
 
 Surface and Volume Properties
  Accessible surface: 511.13  Positive charged surface: 325.73  Negative charged surface: 185.4  Volume: 265.75
  Hydrophobic surface: 313.351  Hydrophilic surface: 197.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03068735
PUBCHEM-ZINC03748226