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ENAMINE-ZINC06549068

 MMsINC code: MMs01670480
Type: Tautomer
Formula: C20H35NO3
SMILES:   O(CC(O)CNCCCOC(C)C)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C20H35NO3/c1-15(2)23-11-7-10-21-13-18(22)14-24-19-9-8-17(12-16(19)3)20(4,5)6/h8-9,12,15,18,21-22H,7,10-11,13-14H2,1-6H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.504 g/mol  logS: -4.17854  SlogP: 3.43692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231074  Sterimol/B1: 1.99317  Sterimol/B2: 3.61337  Sterimol/B3: 3.62988
  Sterimol/B4: 7.40852  Sterimol/L: 22.8244 
 
 Surface and Volume Properties
  Accessible surface: 712.624  Positive charged surface: 529.729  Negative charged surface: 182.895  Volume: 372.5
  Hydrophobic surface: 555.811  Hydrophilic surface: 156.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01670479
ENAMINE-ZINC06549068