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ACROSORGANICS-ZINC01691303

 MMsINC code: MMs00011106
Type: Neutral
Formula: C9H20O
SMILES:   OC(CC(C)C)CC(C)C
InChI:   InChI=1/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.50684  SlogP: 2.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102221  Sterimol/B1: 2.55694  Sterimol/B2: 2.57315  Sterimol/B3: 3.82176
  Sterimol/B4: 4.12023  Sterimol/L: 12.2402 
 
 Surface and Volume Properties
  Accessible surface: 377.202  Positive charged surface: 278.854  Negative charged surface: 98.3482  Volume: 177.625
  Hydrophobic surface: 263.855  Hydrophilic surface: 113.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.