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NCID-ZINC01706119

 MMsINC code: MMs02334531
Type: Neutral
Formula: C8H18O2
SMILES:   OC(CC(CC)CO)CC
InChI:   InChI=1/C8H18O2/c1-3-7(6-9)5-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.83497  SlogP: 1.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111999  Sterimol/B1: 2.50159  Sterimol/B2: 3.16006  Sterimol/B3: 3.22925
  Sterimol/B4: 5.41073  Sterimol/L: 11.7484 
 
 Surface and Volume Properties
  Accessible surface: 366.102  Positive charged surface: 286.951  Negative charged surface: 79.1513  Volume: 168
  Hydrophobic surface: 247.065  Hydrophilic surface: 119.037
 
 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.