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PUBCHEM-ZINC05759949

 MMsINC code: MMs03373547
Type: Neutral
Formula: C16H24N2O5
SMILES:   Oc1ccc(cc1)CC(N)C(O)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H24N2O5/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(19)6-4-10/h3-6,9,12-14,19-20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.377 g/mol  logS: -2.27461  SlogP: 0.23837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119237  Sterimol/B1: 1.99973  Sterimol/B2: 3.52629  Sterimol/B3: 5.4976
  Sterimol/B4: 7.16501  Sterimol/L: 15.8708 
 
 Surface and Volume Properties
  Accessible surface: 581.927  Positive charged surface: 363.168  Negative charged surface: 218.759  Volume: 310.25
  Hydrophobic surface: 316.059  Hydrophilic surface: 265.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.