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ACROSORGANICS-ZINC01653215

 MMsINC code: MMs00010282
Type: Neutral
Formula: C8H18O
SMILES:   OC(CCCCCC)C
InChI:   InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.78102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.30507  SlogP: 2.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614761  Sterimol/B1: 2.7926  Sterimol/B2: 2.91526  Sterimol/B3: 3.15124
  Sterimol/B4: 3.20866  Sterimol/L: 13.4681 
 
 Surface and Volume Properties
  Accessible surface: 372.961  Positive charged surface: 291.313  Negative charged surface: 81.6479  Volume: 161.625
  Hydrophobic surface: 285.674  Hydrophilic surface: 87.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.