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PUBCHEM-ZINC06794666

 MMsINC code: MMs03862397
Type: Neutral
Formula: C19H32N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)C(C)(C)C
InChI:   InChI=1/C19H32N2O5/c1-13(11-22)20-16(23)10-14-8-6-5-7-9-17(24)26-12-15(19(2,3)4)21-18(14)25/h5-6,13-15,22H,7-12H2,1-4H3,(H,20,23)(H,21,25)/b6-5+/t13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.474 g/mol  logS: -1.33986  SlogP: 1.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13807  Sterimol/B1: 4.17647  Sterimol/B2: 4.19174  Sterimol/B3: 5.50354
  Sterimol/B4: 6.40505  Sterimol/L: 15.303 
 
 Surface and Volume Properties
  Accessible surface: 616.392  Positive charged surface: 440.796  Negative charged surface: 175.596  Volume: 367.875
  Hydrophobic surface: 405.908  Hydrophilic surface: 210.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.