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PUBCHEM-ZINC01999691

 MMsINC code: MMs02842029
Type: Neutral
Formula: C12H14O3
SMILES:   O1CC1Cc1ccc(OCC2OC2)cc1
InChI:   InChI=1/C12H14O3/c1-3-10(13-7-12-8-15-12)4-2-9(1)5-11-6-14-11/h1-4,11-12H,5-8H2/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.05325  SlogP: 1.40547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0364835  Sterimol/B1: 2.7178  Sterimol/B2: 2.71973  Sterimol/B3: 3.38382
  Sterimol/B4: 4.79811  Sterimol/L: 15.5095 
 
 Surface and Volume Properties
  Accessible surface: 446.369  Positive charged surface: 255.274  Negative charged surface: 191.095  Volume: 206
  Hydrophobic surface: 386.982  Hydrophilic surface: 59.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.