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CHEMBRIDGE-ZINC04839363

 MMsINC code: MMs00797141
Type: Ionized
Formula: C13H14NO5-
SMILES:   O(C)c1cc(N2CC(CC2=O)C(=O)[O-])ccc1OC
InChI:   InChI=1/C13H15NO5/c1-18-10-4-3-9(6-11(10)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.257 g/mol  logS: -1.62527  SlogP: -0.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267837  Sterimol/B1: 2.7379  Sterimol/B2: 2.98433  Sterimol/B3: 3.48219
  Sterimol/B4: 6.82064  Sterimol/L: 15.1817 
 
 Surface and Volume Properties
  Accessible surface: 483.689  Positive charged surface: 333.862  Negative charged surface: 149.827  Volume: 239.875
  Hydrophobic surface: 344.222  Hydrophilic surface: 139.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00797140
CHEMBRIDGE-ZINC04839363