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ENAMINE-ZINC03456646

 MMsINC code: MMs01454407
Type: Tautomer
Formula: C17H29NO3
SMILES:   O(C)c1cc(ccc1)COCC(O)CN(C(C)C)C(C)C
InChI:   InChI=1/C17H29NO3/c1-13(2)18(14(3)4)10-16(19)12-21-11-15-7-6-8-17(9-15)20-5/h6-9,13-14,16,19H,10-12H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -2.55565  SlogP: 2.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816563  Sterimol/B1: 2.36178  Sterimol/B2: 4.26113  Sterimol/B3: 4.47659
  Sterimol/B4: 6.17736  Sterimol/L: 17.3604 
 
 Surface and Volume Properties
  Accessible surface: 589.251  Positive charged surface: 432.699  Negative charged surface: 156.552  Volume: 312.625
  Hydrophobic surface: 477.838  Hydrophilic surface: 111.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01454406
ENAMINE-ZINC03456646