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PUBCHEM-ZINC06795765

 MMsINC code: MMs03863155
Type: Neutral
Formula: C24H34N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)N(Cc1ccccc1)CCO)C
InChI:   InChI=1/C24H34N2O5/c1-19-18-31-23(29)13-9-4-2-3-8-12-21(24(30)25-19)16-22(28)26(14-15-27)17-20-10-6-5-7-11-20/h3,5-8,10-11,19,21,27H,2,4,9,12-18H2,1H3,(H,25,30)/b8-3+/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -3.09969  SlogP: 2.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620213  Sterimol/B1: 2.48118  Sterimol/B2: 3.32402  Sterimol/B3: 3.64881
  Sterimol/B4: 9.11585  Sterimol/L: 16.7209 
 
 Surface and Volume Properties
  Accessible surface: 667.04  Positive charged surface: 475.162  Negative charged surface: 191.878  Volume: 431.625
  Hydrophobic surface: 522.739  Hydrophilic surface: 144.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.