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CHEMBRIDGE-ZINC04842842

 MMsINC code: MMs00800222
Type: Neutral
Formula: C19H29NO4
SMILES:   O1C(CN(CC1C)CCCCOc1ccc(cc1OC)C(=O)C)C
InChI:   InChI=1/C19H29NO4/c1-14-12-20(13-15(2)24-14)9-5-6-10-23-18-8-7-17(16(3)21)11-19(18)22-4/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.04524  SlogP: 3.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434005  Sterimol/B1: 2.29791  Sterimol/B2: 4.80625  Sterimol/B3: 5.99167
  Sterimol/B4: 6.1288  Sterimol/L: 18.5966 
 
 Surface and Volume Properties
  Accessible surface: 654.011  Positive charged surface: 490.007  Negative charged surface: 164.003  Volume: 345.25
  Hydrophobic surface: 543.983  Hydrophilic surface: 110.028
 
 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


MMs00800223
CHEMBRIDGE-ZINC04842842