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ALFAAESAR-ZINC04428785

 MMsINC code: MMs00024813
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)CC=1CCCCC=1
InChI:   InChI=1/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -1.55373  SlogP: 1.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158642  Sterimol/B1: 2.97714  Sterimol/B2: 3.29599  Sterimol/B3: 3.59695
  Sterimol/B4: 3.64513  Sterimol/L: 10.7184 
 
 Surface and Volume Properties
  Accessible surface: 328.198  Positive charged surface: 239.513  Negative charged surface: 88.6852  Volume: 144.5
  Hydrophobic surface: 226.269  Hydrophilic surface: 101.929
 
 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


MMs00024814
ALFAAESAR-ZINC04428785