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ALFAAESAR-ZINC02557901

 MMsINC code: MMs00023635
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)\C(=C\C(C)C)\C
InChI:   InChI=1/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.4604  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193329  Sterimol/B1: 2.14582  Sterimol/B2: 3.02325  Sterimol/B3: 4.13622
  Sterimol/B4: 4.60845  Sterimol/L: 10.2345 
 
 Surface and Volume Properties
  Accessible surface: 332.332  Positive charged surface: 216.841  Negative charged surface: 115.491  Volume: 140.25
  Hydrophobic surface: 188.536  Hydrophilic surface: 143.796
 
 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


MMs00023636
ALFAAESAR-ZINC02557901