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PUBCHEM-ZINC06882741

 MMsINC code: MMs03886703
Type: Ionized
Formula: C14H18NO5-
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)/p-1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.3 g/mol  logS: -2.64321  SlogP: 0.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193889  Sterimol/B1: 2.33508  Sterimol/B2: 4.97328  Sterimol/B3: 5.31732
  Sterimol/B4: 6.22852  Sterimol/L: 11.5198 
 
 Surface and Volume Properties
  Accessible surface: 492.938  Positive charged surface: 293.735  Negative charged surface: 199.202  Volume: 266
  Hydrophobic surface: 308.236  Hydrophilic surface: 184.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03886702
PUBCHEM-ZINC06882741