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ALFAAESAR-ZINC01850763

 MMsINC code: MMs00022281
Type: Neutral
Formula: C9H20O2
SMILES:   O(C(OC)CCCCCC)C
InChI:   InChI=1/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -2.34641  SlogP: 2.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045502  Sterimol/B1: 2.60958  Sterimol/B2: 3.28586  Sterimol/B3: 3.78545
  Sterimol/B4: 3.87865  Sterimol/L: 14.3542 
 
 Surface and Volume Properties
  Accessible surface: 424.523  Positive charged surface: 362.305  Negative charged surface: 62.2179  Volume: 187.5
  Hydrophobic surface: 383.093  Hydrophilic surface: 41.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.