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ALFAAESAR-ZINC04404468

 MMsINC code: MMs00024805
Type: Neutral
Formula: C7H12O3
SMILES:   O1CCCC1COC(=O)C
InChI:   InChI=1/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.70109  SlogP: 0.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667226  Sterimol/B1: 2.72335  Sterimol/B2: 2.86984  Sterimol/B3: 2.89143
  Sterimol/B4: 3.76632  Sterimol/L: 11.852 
 
 Surface and Volume Properties
  Accessible surface: 353.512  Positive charged surface: 263.406  Negative charged surface: 90.106  Volume: 143.25
  Hydrophobic surface: 292.334  Hydrophilic surface: 61.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.