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NCID-ZINC04577042

 MMsINC code: MMs02391466
Type: Neutral
Formula: C10H18O4
SMILES:   O1CC1COC(CCOCC1OC1)C
InChI:   InChI=1/C10H18O4/c1-8(12-5-10-7-14-10)2-3-11-4-9-6-13-9/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -0.98776  SlogP: 0.5958  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452503  Sterimol/B1: 2.33789  Sterimol/B2: 2.89227  Sterimol/B3: 2.95314
  Sterimol/B4: 7.71488  Sterimol/L: 14.7666 
 
 Surface and Volume Properties
  Accessible surface: 470.341  Positive charged surface: 303.067  Negative charged surface: 167.274  Volume: 208.25
  Hydrophobic surface: 378.591  Hydrophilic surface: 91.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.