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PUBCHEM-ZINC06929536

 MMsINC code: MMs03905023
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CC2(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)CCCC2
InChI:   InChI=1/C20H32N2O5/c1-15(13-23)21-17(24)12-16-8-4-2-3-5-9-18(25)27-14-20(22-19(16)26)10-6-7-11-20/h2,4,15-16,23H,3,5-14H2,1H3,(H,21,24)(H,22,26)/b4-2+/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -1.87848  SlogP: 1.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159835  Sterimol/B1: 3.36122  Sterimol/B2: 4.93921  Sterimol/B3: 5.37398
  Sterimol/B4: 7.21046  Sterimol/L: 14.7982 
 
 Surface and Volume Properties
  Accessible surface: 624.113  Positive charged surface: 475.574  Negative charged surface: 148.539  Volume: 377.75
  Hydrophobic surface: 475.333  Hydrophilic surface: 148.78
 
 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.