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CHEMBLOCK-ZINC00052236

 MMsINC code: MMs00489647
Type: Ionized
Formula: C16H24NO2+
SMILES:   O=C1CC([NH2+]C(C)(C)C1C(O)c1ccccc1)(C)C
InChI:   InChI=1/C16H23NO2/c1-15(2)10-12(18)13(16(3,4)17-15)14(19)11-8-6-5-7-9-11/h5-9,13-14,17,19H,10H2,1-4H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.32588  SlogP: 1.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194697  Sterimol/B1: 2.53829  Sterimol/B2: 2.69727  Sterimol/B3: 4.91899
  Sterimol/B4: 6.29092  Sterimol/L: 13.3945 
 
 Surface and Volume Properties
  Accessible surface: 481.749  Positive charged surface: 325.701  Negative charged surface: 156.048  Volume: 278.75
  Hydrophobic surface: 364.223  Hydrophilic surface: 117.526
 
 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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MMs00489646
CHEMBLOCK-ZINC00052236