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APOLLO-ZINC02577016

 MMsINC code: MMs00055153
Type: Neutral
Formula: C13H20O4
SMILES:   O(Cc1ccccc1)CCOCCOCCO
InChI:   InChI=1/C13H20O4/c14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.58382  SlogP: 1.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998678  Sterimol/B1: 3.01054  Sterimol/B2: 3.06269  Sterimol/B3: 4.39198
  Sterimol/B4: 6.69928  Sterimol/L: 15.6014 
 
 Surface and Volume Properties
  Accessible surface: 552.363  Positive charged surface: 425.738  Negative charged surface: 126.625  Volume: 248.75
  Hydrophobic surface: 481.682  Hydrophilic surface: 70.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.