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CHEMBRIDGE-ZINC02823966

 MMsINC code: MMs00720317
Type: Ionized
Formula: C16H26NO3+
SMILES:   O(CCCC[NH2+]C(CC)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H25NO3/c1-4-13(2)17-11-5-6-12-20-15-9-7-14(8-10-15)16(18)19-3/h7-10,13,17H,4-6,11-12H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.81927  SlogP: 1.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212116  Sterimol/B1: 2.22417  Sterimol/B2: 2.49163  Sterimol/B3: 4.41929
  Sterimol/B4: 6.30668  Sterimol/L: 20.0201 
 
 Surface and Volume Properties
  Accessible surface: 606.504  Positive charged surface: 460.261  Negative charged surface: 146.243  Volume: 305.125
  Hydrophobic surface: 505.606  Hydrophilic surface: 100.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00720316
CHEMBRIDGE-ZINC02823966