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PUBCHEM-ZINC02018034

 MMsINC code: MMs02853714
Type: Ionized
Formula: C10H19O3-
SMILES:   OC(CCCCCC)CCC(=O)[O-]
InChI:   InChI=1/C10H20O3/c1-2-3-4-5-6-9(11)7-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.26532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.259 g/mol  logS: -2.31784  SlogP: 0.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347551  Sterimol/B1: 2.50036  Sterimol/B2: 2.90927  Sterimol/B3: 3.25379
  Sterimol/B4: 3.72373  Sterimol/L: 16.6274 
 
 Surface and Volume Properties
  Accessible surface: 450.491  Positive charged surface: 318.35  Negative charged surface: 132.141  Volume: 203
  Hydrophobic surface: 293.746  Hydrophilic surface: 156.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02853713
PUBCHEM-ZINC02018034