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ALFAAESAR-ZINC01697401

 MMsINC code: MMs00021957
Type: Neutral
Formula: C6H12O2
SMILES:   O(CCCCC)C=O
InChI:   InChI=1/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.47582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.45441  SlogP: 1.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558809  Sterimol/B1: 2.24766  Sterimol/B2: 2.37517  Sterimol/B3: 2.37598
  Sterimol/B4: 3.0494  Sterimol/L: 12.5086 
 
 Surface and Volume Properties
  Accessible surface: 328.027  Positive charged surface: 242.692  Negative charged surface: 85.3348  Volume: 128.375
  Hydrophobic surface: 218.879  Hydrophilic surface: 109.148
 
 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.