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NCID-ZINC01634021

 MMsINC code: MMs02278081
Type: Neutral
Formula: C8H18O3
SMILES:   O(CC(O)CO)CCC(C)C
InChI:   InChI=1/C8H18O3/c1-7(2)3-4-11-6-8(10)5-9/h7-10H,3-6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.88752  SlogP: 0.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504293  Sterimol/B1: 2.63124  Sterimol/B2: 2.82992  Sterimol/B3: 3.06544
  Sterimol/B4: 4.36346  Sterimol/L: 14.2306 
 
 Surface and Volume Properties
  Accessible surface: 406.229  Positive charged surface: 317.587  Negative charged surface: 88.6414  Volume: 175.25
  Hydrophobic surface: 263.103  Hydrophilic surface: 143.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.