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IFLAB-ZINC03881138

 MMsINC code: MMs02006198
Type: Neutral
Formula: C12H18O3
SMILES:   O1CC(COC1c1occc1)(CC)CC
InChI:   InChI=1/C12H18O3/c1-3-12(4-2)8-14-11(15-9-12)10-6-5-7-13-10/h5-7,11H,3-4,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -3.06061  SlogP: 3.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141026  Sterimol/B1: 2.05454  Sterimol/B2: 3.24985  Sterimol/B3: 3.93535
  Sterimol/B4: 6.74719  Sterimol/L: 12.819 
 
 Surface and Volume Properties
  Accessible surface: 427.404  Positive charged surface: 273.278  Negative charged surface: 154.125  Volume: 214.75
  Hydrophobic surface: 361.403  Hydrophilic surface: 66.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.