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PUBCHEM-ZINC05858622

 MMsINC code: MMs03421169
Type: Neutral
Formula: C11H18O4
SMILES:   o1cccc1C(OCC)(OCC)OCC
InChI:   InChI=1/C11H18O4/c1-4-13-11(14-5-2,15-6-3)10-8-7-9-12-10/h7-9H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.63148  SlogP: 2.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331021  Sterimol/B1: 2.46369  Sterimol/B2: 2.8676  Sterimol/B3: 5.00997
  Sterimol/B4: 9.11572  Sterimol/L: 11.6718 
 
 Surface and Volume Properties
  Accessible surface: 459.867  Positive charged surface: 304.779  Negative charged surface: 155.088  Volume: 219.75
  Hydrophobic surface: 363.799  Hydrophilic surface: 96.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.