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CHEMBRIDGE-ZINC04842869

 MMsINC code: MMs00800255
Type: Neutral
Formula: C17H27NO4
SMILES:   O1CCN(CC1)CCOCCOc1cc(OC(C)C)ccc1
InChI:   InChI=1/C17H27NO4/c1-15(2)22-17-5-3-4-16(14-17)21-13-12-20-11-8-18-6-9-19-10-7-18/h3-5,14-15H,6-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.47207  SlogP: 2.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711221  Sterimol/B1: 2.6799  Sterimol/B2: 3.50866  Sterimol/B3: 4.80553
  Sterimol/B4: 7.01711  Sterimol/L: 17.6956 
 
 Surface and Volume Properties
  Accessible surface: 633.006  Positive charged surface: 505.763  Negative charged surface: 127.243  Volume: 319
  Hydrophobic surface: 563.556  Hydrophilic surface: 69.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00800256
CHEMBRIDGE-ZINC04842869