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ACROSORGANICS-ZINC00406959

 MMsINC code: MMs00007836
Type: Neutral
Formula: C9H14O3
SMILES:   o1cccc1C(OCC)OCC
InChI:   InChI=1/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -1.93044  SlogP: 2.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888858  Sterimol/B1: 2.35913  Sterimol/B2: 2.8062  Sterimol/B3: 3.24364
  Sterimol/B4: 7.7729  Sterimol/L: 11.1214 
 
 Surface and Volume Properties
  Accessible surface: 405.536  Positive charged surface: 255.739  Negative charged surface: 149.797  Volume: 176.875
  Hydrophobic surface: 336.021  Hydrophilic surface: 69.515
 
 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.