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ALFAAESAR-ZINC01707986

 MMsINC code: MMs00022027
Type: Neutral
Formula: C12H14O4
SMILES:   O1CC1COc1cc(OCC2OC2)ccc1
InChI:   InChI=1/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.0686  SlogP: 1.2418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137141  Sterimol/B1: 2.5648  Sterimol/B2: 2.93673  Sterimol/B3: 2.9382
  Sterimol/B4: 5.35835  Sterimol/L: 16.8866 
 
 Surface and Volume Properties
  Accessible surface: 469.028  Positive charged surface: 261.875  Negative charged surface: 207.153  Volume: 216.5
  Hydrophobic surface: 398.026  Hydrophilic surface: 71.002
 
 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.