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PUBCHEM-ZINC05325130

 MMsINC code: MMs03240103
Type: Neutral
Formula: C18H25NO5
SMILES:   O(C(=O)C(C(C(NC(=O)C)c1ccccc1)C)C(OCC)=O)CC
InChI:   InChI=1/C18H25NO5/c1-5-23-17(21)15(18(22)24-6-2)12(3)16(19-13(4)20)14-10-8-7-9-11-14/h7-12,15-16H,5-6H2,1-4H3,(H,19,20)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.4 g/mol  logS: -3.16915  SlogP: 2.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206537  Sterimol/B1: 2.70403  Sterimol/B2: 4.51422  Sterimol/B3: 5.51928
  Sterimol/B4: 7.37585  Sterimol/L: 15.3998 
 
 Surface and Volume Properties
  Accessible surface: 614.187  Positive charged surface: 400.416  Negative charged surface: 213.771  Volume: 335.25
  Hydrophobic surface: 479.908  Hydrophilic surface: 134.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.