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ALFAAESAR-ZINC00391824

 MMsINC code: MMs00020879
Type: Neutral
Formula: C8H14O2
SMILES:   O1C(CCCC1=O)CCC
InChI:   InChI=1/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.47721  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906903  Sterimol/B1: 2.7648  Sterimol/B2: 3.07011  Sterimol/B3: 3.68029
  Sterimol/B4: 4.35052  Sterimol/L: 11.2182 
 
 Surface and Volume Properties
  Accessible surface: 343.224  Positive charged surface: 247.326  Negative charged surface: 95.8985  Volume: 152.125
  Hydrophobic surface: 263.694  Hydrophilic surface: 79.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.