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PUBCHEM-ZINC05973284

 MMsINC code: MMs03468798
Type: Ionized
Formula: C9H17O2-
SMILES:   O=C([O-])CC(CCCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.233 g/mol  logS: -3.14728  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673078  Sterimol/B1: 2.94613  Sterimol/B2: 3.04985  Sterimol/B3: 3.41575
  Sterimol/B4: 3.99543  Sterimol/L: 14.0359 
 
 Surface and Volume Properties
  Accessible surface: 397.376  Positive charged surface: 269.245  Negative charged surface: 128.131  Volume: 178
  Hydrophobic surface: 265.723  Hydrophilic surface: 131.653
 
 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:


MMs03468797
PUBCHEM-ZINC05973284