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ENAMINE-ZINC03307062

 MMsINC code: MMs01361781
Type: Tautomer
Formula: C19H23NO3
SMILES:   O1C(CN(CC1C)CC(=O)c1cc2c(cc(OC)cc2)cc1)C
InChI:   InChI=1/C19H23NO3/c1-13-10-20(11-14(2)23-13)12-19(21)17-5-4-16-9-18(22-3)7-6-15(16)8-17/h4-9,13-14H,10-12H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.46184  SlogP: 3.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214353  Sterimol/B1: 2.37598  Sterimol/B2: 3.02002  Sterimol/B3: 3.86316
  Sterimol/B4: 6.00201  Sterimol/L: 19.563 
 
 Surface and Volume Properties
  Accessible surface: 581.189  Positive charged surface: 405.193  Negative charged surface: 164.63  Volume: 314.375
  Hydrophobic surface: 495.532  Hydrophilic surface: 85.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01361780
ENAMINE-ZINC03307062