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ALFAAESAR-ZINC01587816

 MMsINC code: MMs00021410
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)CCCC(C)C
InChI:   InChI=1/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.63498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.85639  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824443  Sterimol/B1: 2.44512  Sterimol/B2: 2.83527  Sterimol/B3: 2.99147
  Sterimol/B4: 4.29593  Sterimol/L: 11.8613 
 
 Surface and Volume Properties
  Accessible surface: 343.285  Positive charged surface: 242.205  Negative charged surface: 101.08  Volume: 144.875
  Hydrophobic surface: 200.574  Hydrophilic surface: 142.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00021411
ALFAAESAR-ZINC01587816