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MDPI-ZINC03846135

 MMsINC code: MMs02179586
Type: Neutral
Formula: C10H20O
SMILES:   OCC1(CCC(C)C1(C)C)C
InChI:   InChI=1/C10H20O/c1-8-5-6-10(4,7-11)9(8,2)3/h8,11H,5-7H2,1-4H3/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.79458  SlogP: 2.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425432  Sterimol/B1: 3.14439  Sterimol/B2: 3.88265  Sterimol/B3: 3.88494
  Sterimol/B4: 4.0238  Sterimol/L: 10.322 
 
 Surface and Volume Properties
  Accessible surface: 347.434  Positive charged surface: 258.349  Negative charged surface: 89.0847  Volume: 180
  Hydrophobic surface: 239.12  Hydrophilic surface: 108.314
 
 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.