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NCID-ZINC01678724

 MMsINC code: MMs02313420
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(C)C)CC(O)COC(C)C
InChI:   InChI=1/C9H20O3/c1-7(2)11-5-9(10)6-12-8(3)4/h7-10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -0.98212  SlogP: 1.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563972  Sterimol/B1: 2.10362  Sterimol/B2: 2.40159  Sterimol/B3: 3.42384
  Sterimol/B4: 4.86749  Sterimol/L: 14.1796 
 
 Surface and Volume Properties
  Accessible surface: 444.913  Positive charged surface: 331.281  Negative charged surface: 113.632  Volume: 197.875
  Hydrophobic surface: 306.246  Hydrophilic surface: 138.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.