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BACHEM-ZINC02597017

 MMsINC code: MMs00484581
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCC(O)=O
InChI:   InChI=1/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=2.89049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.81985  SlogP: 2.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318294  Sterimol/B1: 2.3748  Sterimol/B2: 2.54919  Sterimol/B3: 4.03141
  Sterimol/B4: 4.87443  Sterimol/L: 19.1319 
 
 Surface and Volume Properties
  Accessible surface: 531.003  Positive charged surface: 385.524  Negative charged surface: 145.479  Volume: 252.75
  Hydrophobic surface: 329.599  Hydrophilic surface: 201.404
 
 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


MMs00484582
BACHEM-ZINC02597017