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NCID-ZINC01606231

 MMsINC code: MMs02258244
Type: Ionized
Formula: C13H23O2-
SMILES:   O=C([O-])C(CC1CCCCC1)CCCC
InChI:   InChI=1/C13H24O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h11-12H,2-10H2,1H3,(H,14,15)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.325 g/mol  logS: -4.79267  SlogP: 2.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739917  Sterimol/B1: 2.81111  Sterimol/B2: 3.47046  Sterimol/B3: 4.27128
  Sterimol/B4: 4.52545  Sterimol/L: 15.2385 
 
 Surface and Volume Properties
  Accessible surface: 466.72  Positive charged surface: 341.479  Negative charged surface: 125.241  Volume: 236.25
  Hydrophobic surface: 379.083  Hydrophilic surface: 87.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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:


MMs02258243
NCID-ZINC01606231