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ENAMINE-ZINC06083452

 MMsINC code: MMs01653580
Type: Tautomer
Formula: C18H31NO3
SMILES:   O(CC(O)CNCCCOC)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-14-11-15(18(2,3)4)7-8-17(14)22-13-16(20)12-19-9-6-10-21-5/h7-8,11,16,19-20H,6,9-10,12-13H2,1-5H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -3.52412  SlogP: 2.65832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231592  Sterimol/B1: 1.969  Sterimol/B2: 3.49766  Sterimol/B3: 3.74172
  Sterimol/B4: 7.37153  Sterimol/L: 21.7461 
 
 Surface and Volume Properties
  Accessible surface: 647.597  Positive charged surface: 504.528  Negative charged surface: 143.069  Volume: 335.875
  Hydrophobic surface: 526.863  Hydrophilic surface: 120.734
 
 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:


MMs01653579
ENAMINE-ZINC06083452