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NCID-ZINC01696955

 MMsINC code: MMs02327638
Type: Neutral
Formula: C8H18O2
SMILES:   OC(CC(O)CC)(CC)C
InChI:   InChI=1/C8H18O2/c1-4-7(9)6-8(3,10)5-2/h7,9-10H,4-6H2,1-3H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.7724  SlogP: 1.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129893  Sterimol/B1: 3.09491  Sterimol/B2: 3.16069  Sterimol/B3: 3.23118
  Sterimol/B4: 3.40623  Sterimol/L: 12.2149 
 
 Surface and Volume Properties
  Accessible surface: 358.984  Positive charged surface: 258.948  Negative charged surface: 100.036  Volume: 168.125
  Hydrophobic surface: 237.748  Hydrophilic surface: 121.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.