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ENAMINE-ZINC02624962

 MMsINC code: MMs01258046
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)=83.0299 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: 0.0538193  Sterimol/B1: 2.52509  Sterimol/B2: 3.5989  Sterimol/B3: 4.25847
  Sterimol/B4: 9.94284  Sterimol/L: 19.986 
 
 Surface and Volume Properties
  Accessible surface: 704.664  Positive charged surface: 480.193  Negative charged surface: 224.471  Volume: 387.75
  Hydrophobic surface: 608.186  Hydrophilic surface: 96.478
 
 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:


MMs01258045
ENAMINE-ZINC02624962