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CHEMBRIDGE-ZINC04845529

 MMsINC code: MMs00801960
Type: Neutral
Formula: C16H27NO4
SMILES:   O(CCOCCNCCCOC)c1cc(OCC)ccc1
InChI:   InChI=1/C16H27NO4/c1-3-20-15-6-4-7-16(14-15)21-13-12-19-11-9-17-8-5-10-18-2/h4,6-7,14,17H,3,5,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -2.06684  SlogP: 2.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682424  Sterimol/B1: 2.2509  Sterimol/B2: 2.79742  Sterimol/B3: 6.14904
  Sterimol/B4: 8.29837  Sterimol/L: 19.3345 
 
 Surface and Volume Properties
  Accessible surface: 654.644  Positive charged surface: 535.67  Negative charged surface: 118.974  Volume: 313.25
  Hydrophobic surface: 594.171  Hydrophilic surface: 60.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00801961
CHEMBRIDGE-ZINC04845529