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ENAMINE-ZINC03456646

 MMsINC code: MMs01454406
Type: Neutral
Formula: C17H30NO3+
SMILES:   O(C)c1cc(ccc1)COCC(O)C[NH+](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/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -2.53126  SlogP: 1.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103648  Sterimol/B1: 3.29527  Sterimol/B2: 3.59486  Sterimol/B3: 5.38393
  Sterimol/B4: 6.05661  Sterimol/L: 16.7371 
 
 Surface and Volume Properties
  Accessible surface: 609.938  Positive charged surface: 462.689  Negative charged surface: 147.25  Volume: 325
  Hydrophobic surface: 499.649  Hydrophilic surface: 110.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01454407
ENAMINE-ZINC03456646