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PUBCHEM-ZINC06408963

 MMsINC code: MMs03712535
Type: Neutral
Formula: C19H32N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCCCC1=O)CC(=O)NC(CO)C)(C)C
InChI:   InChI=1/C19H32N2O5/c1-14(12-22)20-16(23)11-15-9-7-5-4-6-8-10-17(24)26-13-19(2,3)21-18(15)25/h5,7,14-15,22H,4,6,8-13H2,1-3H3,(H,20,23)(H,21,25)/b7-5-/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.474 g/mol  logS: -2.0922  SlogP: 1.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260142  Sterimol/B1: 2.61028  Sterimol/B2: 3.66664  Sterimol/B3: 6.59198
  Sterimol/B4: 7.71015  Sterimol/L: 14.4794 
 
 Surface and Volume Properties
  Accessible surface: 601.096  Positive charged surface: 442.89  Negative charged surface: 158.207  Volume: 362.875
  Hydrophobic surface: 420.564  Hydrophilic surface: 180.532
 
 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: no related molecules available.