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IBS-ZINC01769622

 MMsINC code: MMs01773606
Type: Ionized
Formula: C14H20NO3+
SMILES:   O(C)c1ccccc1\C=C\C(OCC[NH+](C)C)=O
InChI:   InChI=1/C14H19NO3/c1-15(2)10-11-18-14(16)9-8-12-6-4-5-7-13(12)17-3/h4-9H,10-11H2,1-3H3/p+1/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -2.19631  SlogP: 0.3961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642809  Sterimol/B1: 2.46728  Sterimol/B2: 4.03148  Sterimol/B3: 5.27838
  Sterimol/B4: 5.89795  Sterimol/L: 15.2561 
 
 Surface and Volume Properties
  Accessible surface: 534.439  Positive charged surface: 417.204  Negative charged surface: 117.235  Volume: 265.625
  Hydrophobic surface: 440.061  Hydrophilic surface: 94.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01773605
IBS-ZINC01769622