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CHEMBRIDGE-ZINC02493422

 MMsINC code: MMs00710907
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(C(=O)CC(C[NH3+])c1ccccc1)CC(C)C
InChI:   InChI=1/C14H21NO2/c1-11(2)10-17-14(16)8-13(9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -1.98228  SlogP: 1.6014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133048  Sterimol/B1: 2.78995  Sterimol/B2: 4.47293  Sterimol/B3: 4.75882
  Sterimol/B4: 5.14611  Sterimol/L: 13.7043 
 
 Surface and Volume Properties
  Accessible surface: 481.667  Positive charged surface: 365.083  Negative charged surface: 116.585  Volume: 259.125
  Hydrophobic surface: 340.686  Hydrophilic surface: 140.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00710906
CHEMBRIDGE-ZINC02493422