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NCID-ZINC01747125

 MMsINC code: MMs02361068
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(C(C)C)(C(C)C)C(=O)[O-]
InChI:   InChI=1/C8H16O3/c1-5(2)8(11,6(3)4)7(9)10/h5-6,11H,1-4H3,(H,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -1.10579  SlogP: -0.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294082  Sterimol/B1: 2.55829  Sterimol/B2: 4.13644  Sterimol/B3: 4.15319
  Sterimol/B4: 4.5832  Sterimol/L: 9.75347 
 
 Surface and Volume Properties
  Accessible surface: 339.108  Positive charged surface: 211.068  Negative charged surface: 128.04  Volume: 164.25
  Hydrophobic surface: 192.315  Hydrophilic surface: 146.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02361067
NCID-ZINC01747125