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NCID-ZINC04783019

 MMsINC code: MMs02405480
Type: Neutral
Formula: C10H18O4
SMILES:   O1CC1(COCCOCC1(OC1)C)C
InChI:   InChI=1/C10H18O4/c1-9(7-13-9)5-11-3-4-12-6-10(2)8-14-10/h3-8H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.1132  SlogP: 0.5974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0872864  Sterimol/B1: 2.19931  Sterimol/B2: 2.68572  Sterimol/B3: 4.45197
  Sterimol/B4: 5.42558  Sterimol/L: 13.8402 
 
 Surface and Volume Properties
  Accessible surface: 460.046  Positive charged surface: 317.566  Negative charged surface: 142.48  Volume: 210.25
  Hydrophobic surface: 402.351  Hydrophilic surface: 57.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.