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ENAMINE-ZINC04950848

 MMsINC code: MMs01569732
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C16H27NO2/c1-11(2)16-7-6-15(8-13(16)5)19-10-14(18)9-17-12(3)4/h6-8,11-12,14,17-18H,9-10H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -3.60797  SlogP: 1.82992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403537  Sterimol/B1: 2.43  Sterimol/B2: 3.34007  Sterimol/B3: 3.91477
  Sterimol/B4: 6.22289  Sterimol/L: 18.2386 
 
 Surface and Volume Properties
  Accessible surface: 577.314  Positive charged surface: 428.222  Negative charged surface: 149.092  Volume: 301.75
  Hydrophobic surface: 445.437  Hydrophilic surface: 131.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01569731
ENAMINE-ZINC04950848