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CHEMBRIDGE-ZINC02900288

 MMsINC code: MMs00738768
Type: Ionized
Formula: C16H26NO3+
SMILES:   Oc1ccc(cc1)C(OC(C(C[NH+](CC)CC)C)C)=O
InChI:   InChI=1/C16H25NO3/c1-5-17(6-2)11-12(3)13(4)20-16(19)14-7-9-15(18)10-8-14/h7-10,12-13,18H,5-6,11H2,1-4H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.66333  SlogP: 1.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851591  Sterimol/B1: 2.06648  Sterimol/B2: 3.14927  Sterimol/B3: 5.22745
  Sterimol/B4: 5.69791  Sterimol/L: 17.5141 
 
 Surface and Volume Properties
  Accessible surface: 555.406  Positive charged surface: 374.859  Negative charged surface: 180.547  Volume: 300.5
  Hydrophobic surface: 391.205  Hydrophilic surface: 164.201
 
 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:


MMs00738767
CHEMBRIDGE-ZINC02900288