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ENAMINE-ZINC00227890

 MMsINC code: MMs01227103
Type: Tautomer
Formula: C19H31NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C19H31NO3/c1-13(2)18-7-6-14(3)8-19(18)22-12-17(21)11-20-9-15(4)23-16(5)10-20/h6-8,13,15-17,21H,9-12H2,1-5H3/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -3.74134  SlogP: 2.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676155  Sterimol/B1: 2.06506  Sterimol/B2: 3.17393  Sterimol/B3: 4.92364
  Sterimol/B4: 8.98697  Sterimol/L: 17.0687 
 
 Surface and Volume Properties
  Accessible surface: 645.19  Positive charged surface: 474.749  Negative charged surface: 170.441  Volume: 345.875
  Hydrophobic surface: 511.06  Hydrophilic surface: 134.13
 
 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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Parent related molecule:


MMs01227102
ENAMINE-ZINC00227890