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CHEMBRIDGE-ZINC02106543

 MMsINC code: MMs00702454
Type: Ionized
Formula: C12H22NO4-
SMILES:   O=C([O-])C([NH3+])CCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c13-10(12(16)17)8-6-4-2-1-3-5-7-9-11(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)=9.70854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.83342  SlogP: -1.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257941  Sterimol/B1: 2.65521  Sterimol/B2: 3.03024  Sterimol/B3: 3.28424
  Sterimol/B4: 3.97423  Sterimol/L: 19.4273 
 
 Surface and Volume Properties
  Accessible surface: 527.762  Positive charged surface: 363.663  Negative charged surface: 164.099  Volume: 248.375
  Hydrophobic surface: 289.501  Hydrophilic surface: 238.261
 
 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:


MMs00702453
CHEMBRIDGE-ZINC02106543