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CHEMBRIDGE-ZINC02821935

 MMsINC code: MMs00718947
Type: Neutral
Formula: C16H25NO4
SMILES:   O1C(CN(CC1C)CCOc1c(OC)cccc1OC)C
InChI:   InChI=1/C16H25NO4/c1-12-10-17(11-13(2)21-12)8-9-20-16-14(18-3)6-5-7-15(16)19-4/h5-7,12-13H,8-11H2,1-4H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -2.37981  SlogP: 2.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947927  Sterimol/B1: 2.34947  Sterimol/B2: 3.18613  Sterimol/B3: 4.81621
  Sterimol/B4: 7.5465  Sterimol/L: 14.2879 
 
 Surface and Volume Properties
  Accessible surface: 560.673  Positive charged surface: 457.623  Negative charged surface: 103.05  Volume: 301.125
  Hydrophobic surface: 496.846  Hydrophilic surface: 63.827
 
 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


MMs00718948
CHEMBRIDGE-ZINC02821935