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PUBCHEM-ZINC04521154

 MMsINC code: MMs03127684
Type: Ionized
Formula: C17H32NO4-
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)/p-1

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Potential Energy
Epot(MMFF94)=-6.80991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.446 g/mol  logS: -4.6564  SlogP: 3.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165282  Sterimol/B1: 2.38276  Sterimol/B2: 2.85789  Sterimol/B3: 4.21023
  Sterimol/B4: 4.91486  Sterimol/L: 24.8619 
 
 Surface and Volume Properties
  Accessible surface: 695.676  Positive charged surface: 517.8  Negative charged surface: 177.877  Volume: 338.75
  Hydrophobic surface: 500.169  Hydrophilic surface: 195.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03127683
PUBCHEM-ZINC04521154