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PUBCHEM-ZINC05019854

 MMsINC code: MMs03190069
Type: Ionized
Formula: C11H12NO5-
SMILES:   OC(C(O)C(=O)[O-])C(=O)NCc1ccccc1
InChI:   InChI=1/C11H13NO5/c13-8(9(14)11(16)17)10(15)12-6-7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2,(H,12,15)(H,16,17)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=33.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.219 g/mol  logS: -1.38222  SlogP: -1.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092409  Sterimol/B1: 3.18432  Sterimol/B2: 3.46272  Sterimol/B3: 3.66783
  Sterimol/B4: 5.45115  Sterimol/L: 13.3811 
 
 Surface and Volume Properties
  Accessible surface: 435.029  Positive charged surface: 235.628  Negative charged surface: 199.401  Volume: 211.875
  Hydrophobic surface: 252.003  Hydrophilic surface: 183.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03190068
PUBCHEM-ZINC05019854