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SIAL-ZINC04546492

 MMsINC code: MMs03922075
Type: Neutral
Formula: C13H26NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CCCCC
InChI:   InChI=1/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.354 g/mol  logS: -1.39877  SlogP: 1.6594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073724  Sterimol/B1: 3.02197  Sterimol/B2: 3.54588  Sterimol/B3: 4.01392
  Sterimol/B4: 7.17144  Sterimol/L: 15.2211 
 
 Surface and Volume Properties
  Accessible surface: 518.589  Positive charged surface: 425.84  Negative charged surface: 92.7492  Volume: 269.625
  Hydrophobic surface: 354.169  Hydrophilic surface: 164.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03922076
SIAL-ZINC04546492