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ENAMINE-ZINC02624244

 MMsINC code: MMs01257508
Type: Tautomer
Formula: C19H31NO3
SMILES:   O(CC(O)CNC1CCCC1)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C19H31NO3/c1-19(2,3)17-11-16(22-4)9-10-18(17)23-13-15(21)12-20-14-7-5-6-8-14/h9-11,14-15,20-21H,5-8,12-13H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -3.71209  SlogP: 3.2646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445068  Sterimol/B1: 2.57397  Sterimol/B2: 3.60491  Sterimol/B3: 3.70697
  Sterimol/B4: 8.13552  Sterimol/L: 17.9947 
 
 Surface and Volume Properties
  Accessible surface: 627.495  Positive charged surface: 474.777  Negative charged surface: 152.718  Volume: 342
  Hydrophobic surface: 519.165  Hydrophilic surface: 108.33
 
 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:


MMs01257507
ENAMINE-ZINC02624244