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PUBCHEM-ZINC02518284

 MMsINC code: MMs02891575
Type: Neutral
Formula: C14H19NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)c1ccccc1)C(O)=O
InChI:   InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(12(17)18)11(16)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.308 g/mol  logS: -2.38276  SlogP: 1.7934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143313  Sterimol/B1: 2.14684  Sterimol/B2: 4.09654  Sterimol/B3: 4.85085
  Sterimol/B4: 7.52146  Sterimol/L: 12.4885 
 
 Surface and Volume Properties
  Accessible surface: 517.656  Positive charged surface: 309.248  Negative charged surface: 208.408  Volume: 266.875
  Hydrophobic surface: 320.584  Hydrophilic surface: 197.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02891576
PUBCHEM-ZINC02518284