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CHEMDIV-ZINC00266699

 MMsINC code: MMs00848355
Type: Ionized
Formula: C13H14NO4-
SMILES:   O(CC)c1ccccc1N1CC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C13H15NO4/c1-2-18-11-6-4-3-5-10(11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.258 g/mol  logS: -1.9021  SlogP: 0.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855447  Sterimol/B1: 2.14619  Sterimol/B2: 2.60481  Sterimol/B3: 3.42238
  Sterimol/B4: 8.26048  Sterimol/L: 12.9849 
 
 Surface and Volume Properties
  Accessible surface: 444.061  Positive charged surface: 260.553  Negative charged surface: 183.508  Volume: 230.875
  Hydrophobic surface: 301.255  Hydrophilic surface: 142.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00848354
CHEMDIV-ZINC00266699