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ENAMINE-ZINC05559851

 MMsINC code: MMs01622932
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4/h8-9,11,14,16-17,21H,5-7,10,12-13H2,1-4H3/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.85241  SlogP: 2.31542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669719  Sterimol/B1: 2.00315  Sterimol/B2: 3.28986  Sterimol/B3: 4.25148
  Sterimol/B4: 9.03226  Sterimol/L: 16.2825 
 
 Surface and Volume Properties
  Accessible surface: 618.784  Positive charged surface: 473.402  Negative charged surface: 145.382  Volume: 342.25
  Hydrophobic surface: 532.098  Hydrophilic surface: 86.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01622931
ENAMINE-ZINC05559851