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ENAMINE-ZINC06626780

 MMsINC code: MMs01687624
Type: Tautomer
Formula: C18H31NO3
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-6-15(11-20)19-10-16(21)12-22-17-8-7-14(9-13(17)2)18(3,4)5/h7-9,15-16,19-21H,6,10-12H2,1-5H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -3.50615  SlogP: 2.39272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371065  Sterimol/B1: 2.20929  Sterimol/B2: 2.84036  Sterimol/B3: 4.27783
  Sterimol/B4: 7.1854  Sterimol/L: 18.3302 
 
 Surface and Volume Properties
  Accessible surface: 624.166  Positive charged surface: 458.335  Negative charged surface: 165.83  Volume: 335.625
  Hydrophobic surface: 453.616  Hydrophilic surface: 170.55
 
 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:


MMs01687623
ENAMINE-ZINC06626780