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PUBCHEM-ZINC04760496

 MMsINC code: MMs03167055
Type: Neutral
Formula: C19H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C19H26N2O5/c1-13(2)11-15(18(23)24)20-17(22)16-9-6-10-21(16)19(25)26-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.78205  SlogP: 2.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626763  Sterimol/B1: 2.23213  Sterimol/B2: 5.23877  Sterimol/B3: 5.73316
  Sterimol/B4: 5.81729  Sterimol/L: 19.0563 
 
 Surface and Volume Properties
  Accessible surface: 654.647  Positive charged surface: 440.974  Negative charged surface: 213.673  Volume: 354
  Hydrophobic surface: 479.715  Hydrophilic surface: 174.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03167056
PUBCHEM-ZINC04760496