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CHEMBRIDGE-ZINC02822968

 MMsINC code: MMs00719602
Type: Neutral
Formula: C17H27NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1ccccc1OC)C
InChI:   InChI=1/C17H27NO4/c1-14-12-18(13-15(2)22-14)8-9-20-10-11-21-17-7-5-4-6-16(17)19-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.47207  SlogP: 2.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157877  Sterimol/B1: 2.84553  Sterimol/B2: 4.39367  Sterimol/B3: 5.30347
  Sterimol/B4: 6.10813  Sterimol/L: 16.1384 
 
 Surface and Volume Properties
  Accessible surface: 617.992  Positive charged surface: 490.781  Negative charged surface: 127.21  Volume: 317.625
  Hydrophobic surface: 549.803  Hydrophilic surface: 68.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00719603
CHEMBRIDGE-ZINC02822968