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NCID-ZINC04777849

 MMsINC code: MMs02405062
Type: Neutral
Formula: C6H12O3
SMILES:   O1CC1COCCOC
InChI:   InChI=1/C6H12O3/c1-7-2-3-8-4-6-5-9-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.1673  SlogP: 0.0482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521821  Sterimol/B1: 2.34592  Sterimol/B2: 2.49836  Sterimol/B3: 3.21341
  Sterimol/B4: 4.53926  Sterimol/L: 12.0427 
 
 Surface and Volume Properties
  Accessible surface: 352.343  Positive charged surface: 272.831  Negative charged surface: 79.5116  Volume: 137.75
  Hydrophobic surface: 307.897  Hydrophilic surface: 44.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.