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ALFAAESAR-ZINC02508100

 MMsINC code: MMs00023236
Type: Neutral
Formula: C11H24O
SMILES:   OC(C(CC)C)CCCCCC
InChI:   InChI=1/C11H24O/c1-4-6-7-8-9-11(12)10(3)5-2/h10-12H,4-9H2,1-3H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.312 g/mol  logS: -3.22383  SlogP: 3.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452197  Sterimol/B1: 2.74225  Sterimol/B2: 3.14717  Sterimol/B3: 3.62345
  Sterimol/B4: 3.65352  Sterimol/L: 15.9478 
 
 Surface and Volume Properties
  Accessible surface: 447.753  Positive charged surface: 346.822  Negative charged surface: 100.93  Volume: 213.375
  Hydrophobic surface: 348.125  Hydrophilic surface: 99.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.