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ACROSORGANICS-ZINC04283951

 MMsINC code: MMs00017956
Type: Neutral
Formula: C12H18O3
SMILES:   O(CCOCCC)c1ccc(cc1)CO
InChI:   InChI=1/C12H18O3/c1-2-7-14-8-9-15-12-5-3-11(10-13)4-6-12/h3-6,13H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.8779  SlogP: 2.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344908  Sterimol/B1: 2.80747  Sterimol/B2: 2.86409  Sterimol/B3: 3.49481
  Sterimol/B4: 4.76971  Sterimol/L: 16.7723 
 
 Surface and Volume Properties
  Accessible surface: 479.902  Positive charged surface: 358.502  Negative charged surface: 121.4  Volume: 223.125
  Hydrophobic surface: 383.378  Hydrophilic surface: 96.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.