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SIAL-ZINC02562491

 MMsINC code: MMs03914531
Type: Neutral
Formula: C13H25NO4
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCC(O)=O
InChI:   InChI=1/C13H25NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h4-10H2,1-3H3,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=3.35448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -2.33507  SlogP: 2.9363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269255  Sterimol/B1: 2.2471  Sterimol/B2: 2.37482  Sterimol/B3: 4.04737
  Sterimol/B4: 4.87442  Sterimol/L: 20.3825 
 
 Surface and Volume Properties
  Accessible surface: 564.42  Positive charged surface: 413.776  Negative charged surface: 150.644  Volume: 267.75
  Hydrophobic surface: 360.01  Hydrophilic surface: 204.41
 
 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


MMs03914532
SIAL-ZINC02562491