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PUBCHEM-ZINC06762864

 MMsINC code: MMs03856287
Type: Neutral
Formula: C22H36N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCCCC1=O)CC(=O)N1CCCC1CO)C(C)C
InChI:   InChI=1/C22H36N2O5/c1-16(2)19-15-29-21(27)11-7-5-3-4-6-9-17(22(28)23-19)13-20(26)24-12-8-10-18(24)14-25/h4,6,16-19,25H,3,5,7-15H2,1-2H3,(H,23,28)/b6-4-/t17-,18-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.539 g/mol  logS: -2.28771  SlogP: 2.1803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160352  Sterimol/B1: 1.969  Sterimol/B2: 4.05143  Sterimol/B3: 4.40371
  Sterimol/B4: 10.6219  Sterimol/L: 15.0034 
 
 Surface and Volume Properties
  Accessible surface: 617.926  Positive charged surface: 458.504  Negative charged surface: 159.422  Volume: 410.25
  Hydrophobic surface: 466.329  Hydrophilic surface: 151.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.