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MAYBRIDGE-ZINC00170173

 MMsINC code: MMs02145841
Type: Ionized
Formula: C13H14NO5-
SMILES:   O(C(=O)C)c1ccc(cc1)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C13H15NO5/c1-8(15)14-12(13(17)18)7-10-3-5-11(6-4-10)19-9(2)16/h3-6,12H,7H2,1-2H3,(H,14,15)(H,17,18)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.257 g/mol  logS: -2.20965  SlogP: -0.59103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818816  Sterimol/B1: 2.22569  Sterimol/B2: 3.02215  Sterimol/B3: 3.77997
  Sterimol/B4: 7.61071  Sterimol/L: 14.8925 
 
 Surface and Volume Properties
  Accessible surface: 488.988  Positive charged surface: 269.802  Negative charged surface: 219.186  Volume: 245.375
  Hydrophobic surface: 322.72  Hydrophilic surface: 166.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02145840
MAYBRIDGE-ZINC00170173