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ALFAAESAR-ZINC01732419

 MMsINC code: MMs00022104
Type: Neutral
Formula: C7H10O2
SMILES:   O(C(=O)C#CCC)CC
InChI:   InChI=1/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.14589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -2.09019  SlogP: 0.962908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325734  Sterimol/B1: 2.02015  Sterimol/B2: 2.37474  Sterimol/B3: 2.37575
  Sterimol/B4: 4.99042  Sterimol/L: 12.4886 
 
 Surface and Volume Properties
  Accessible surface: 354.123  Positive charged surface: 231.115  Negative charged surface: 123.009  Volume: 140.375
  Hydrophobic surface: 239.831  Hydrophilic surface: 114.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.