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BACHEM-ZINC00399342

 MMsINC code: MMs00482103
Type: Neutral
Formula: C13H17NO4
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C)C(OC)=O
InChI:   InChI=1/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.05839  SlogP: 0.91537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561507  Sterimol/B1: 2.09413  Sterimol/B2: 2.60965  Sterimol/B3: 3.46822
  Sterimol/B4: 8.33912  Sterimol/L: 14.8599 
 
 Surface and Volume Properties
  Accessible surface: 486.012  Positive charged surface: 352.534  Negative charged surface: 133.478  Volume: 243
  Hydrophobic surface: 408.802  Hydrophilic surface: 77.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.