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ACROSORGANICS-ZINC00389509

 MMsINC code: MMs00007145
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(CO)(C)C)C(C)C
InChI:   InChI=1/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.52152  SlogP: 1.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281226  Sterimol/B1: 2.21403  Sterimol/B2: 3.07789  Sterimol/B3: 3.90434
  Sterimol/B4: 4.85304  Sterimol/L: 10.5428 
 
 Surface and Volume Properties
  Accessible surface: 339.527  Positive charged surface: 244.525  Negative charged surface: 95.0023  Volume: 161.875
  Hydrophobic surface: 200.308  Hydrophilic surface: 139.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.