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ENAMINE-ZINC03445834

 MMsINC code: MMs01447326
Type: Neutral
Formula: C13H15NO4
SMILES:   O(C)c1ccc(cc1N1CC(CC1=O)C(O)=O)C
InChI:   InChI=1/C13H15NO4/c1-8-3-4-11(18-2)10(5-8)14-7-9(13(16)17)6-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -1.78836  SlogP: 1.44112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100642  Sterimol/B1: 2.22283  Sterimol/B2: 3.31147  Sterimol/B3: 4.37425
  Sterimol/B4: 8.39021  Sterimol/L: 13.4557 
 
 Surface and Volume Properties
  Accessible surface: 475.66  Positive charged surface: 319.248  Negative charged surface: 156.412  Volume: 232.875
  Hydrophobic surface: 343.851  Hydrophilic surface: 131.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01447327
ENAMINE-ZINC03445834