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NCID-ZINC01705875

 MMsINC code: MMs02334349
Type: Ionized
Formula: C13H22NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C(CO)(C)C
InChI:   InChI=1/C13H21NO3/c1-13(2,9-15)14-8-10-5-6-11(16-3)7-12(10)17-4/h5-7,14-15H,8-9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.65363  SlogP: 0.8045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759807  Sterimol/B1: 2.29416  Sterimol/B2: 4.33323  Sterimol/B3: 4.93687
  Sterimol/B4: 4.97019  Sterimol/L: 15.2115 
 
 Surface and Volume Properties
  Accessible surface: 488.965  Positive charged surface: 392.048  Negative charged surface: 96.9173  Volume: 255
  Hydrophobic surface: 389.829  Hydrophilic surface: 99.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02334348
NCID-ZINC01705875