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IBS-ZINC02151068

 MMsINC code: MMs01795905
Type: Ionized
Formula: C12H22NO4-
SMILES:   O=C([O-])CCCC([NH3+])CCCCCCC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c13-10(7-5-9-12(16)17)6-3-1-2-4-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=3.82772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.57322  SlogP: -1.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293166  Sterimol/B1: 2.74085  Sterimol/B2: 2.89447  Sterimol/B3: 2.93249
  Sterimol/B4: 3.99576  Sterimol/L: 19.6547 
 
 Surface and Volume Properties
  Accessible surface: 524.982  Positive charged surface: 356.126  Negative charged surface: 168.856  Volume: 246.375
  Hydrophobic surface: 276.476  Hydrophilic surface: 248.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs01795904
IBS-ZINC02151068