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ENAMINE-ZINC02624963

 MMsINC code: MMs01258048
Type: Tautomer
Formula: C23H31NO3
SMILES:   OC1CCC(NCC(O)COC(c2ccc(cc2)C)c2ccccc2)CC1
InChI:   InChI=1/C23H31NO3/c1-17-7-9-19(10-8-17)23(18-5-3-2-4-6-18)27-16-22(26)15-24-20-11-13-21(25)14-12-20/h2-10,20-26H,11-16H2,1H3/t20-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.06068  SlogP: 3.45052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545609  Sterimol/B1: 2.2534  Sterimol/B2: 3.59122  Sterimol/B3: 4.28721
  Sterimol/B4: 9.60559  Sterimol/L: 19.5416 
 
 Surface and Volume Properties
  Accessible surface: 710.891  Positive charged surface: 484.01  Negative charged surface: 226.881  Volume: 387.75
  Hydrophobic surface: 614.372  Hydrophilic surface: 96.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01258047
ENAMINE-ZINC02624963