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FRINTON-ZINC01712907

 MMsINC code: MMs01727931
Type: Ionized
Formula: C12H23O2-
SMILES:   O=C([O-])C(CCCCC)CCCCC
InChI:   InChI=1/C12H24O2/c1-3-5-7-9-11(12(13)14)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.45103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.314 g/mol  logS: -4.37949  SlogP: 2.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375208  Sterimol/B1: 2.4791  Sterimol/B2: 2.91642  Sterimol/B3: 3.70793
  Sterimol/B4: 5.32635  Sterimol/L: 17.3624 
 
 Surface and Volume Properties
  Accessible surface: 489.807  Positive charged surface: 354.001  Negative charged surface: 135.806  Volume: 228.5
  Hydrophobic surface: 375.204  Hydrophilic surface: 114.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01727930
FRINTON-ZINC01712907