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ACROSORGANICS-ZINC02011663

 MMsINC code: MMs00012300
Type: Neutral
Formula: C8H18O
SMILES:   OC(CCCCC)CC
InChI:   InChI=1/C8H18O/c1-3-5-6-7-8(9)4-2/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)=3.00024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.99162  SlogP: 2.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06603  Sterimol/B1: 2.82797  Sterimol/B2: 2.83565  Sterimol/B3: 2.92963
  Sterimol/B4: 3.47607  Sterimol/L: 13.4467 
 
 Surface and Volume Properties
  Accessible surface: 372.138  Positive charged surface: 288.864  Negative charged surface: 83.2739  Volume: 162.375
  Hydrophobic surface: 289.273  Hydrophilic surface: 82.865
 
 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.