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PUBCHEM-ZINC04521154

 MMsINC code: MMs03127683
Type: Neutral
Formula: C17H33NO4
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C17H33NO4/c1-17(2,3)22-16(21)18-14-12-10-8-6-4-5-7-9-11-13-15(19)20/h4-14H2,1-3H3,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=3.20882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.454 g/mol  logS: -4.39595  SlogP: 4.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154599  Sterimol/B1: 2.24066  Sterimol/B2: 2.37486  Sterimol/B3: 4.04038
  Sterimol/B4: 4.87438  Sterimol/L: 25.3824 
 
 Surface and Volume Properties
  Accessible surface: 686.183  Positive charged surface: 519.682  Negative charged surface: 166.502  Volume: 338.125
  Hydrophobic surface: 481.774  Hydrophilic surface: 204.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03127684
PUBCHEM-ZINC04521154