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CHEMBRIDGE-ZINC04159457

 MMsINC code: MMs00763960
Type: Neutral
Formula: C19H25NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C19H25NO3/c1-14-10-20(11-15(2)23-14)12-18(21)13-22-19-8-7-16-5-3-4-6-17(16)9-19/h3-9,14-15,18,21H,10-13H2,1-2H3/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.95439  SlogP: 2.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029513  Sterimol/B1: 2.40532  Sterimol/B2: 3.47174  Sterimol/B3: 3.62302
  Sterimol/B4: 6.66499  Sterimol/L: 19.5169 
 
 Surface and Volume Properties
  Accessible surface: 621.188  Positive charged surface: 409.825  Negative charged surface: 198.285  Volume: 322.625
  Hydrophobic surface: 519.28  Hydrophilic surface: 101.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00763961
CHEMBRIDGE-ZINC04159457