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CHEMBRIDGE-ZINC01705872

 MMsINC code: MMs00695050
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C(CO)(C)C
InChI:   InChI=1/C12H19NO2/c1-12(2,9-14)13-8-10-4-6-11(15-3)7-5-10/h4-7,13-14H,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.60325  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914573  Sterimol/B1: 2.74663  Sterimol/B2: 2.91707  Sterimol/B3: 4.12991
  Sterimol/B4: 4.91275  Sterimol/L: 14.9358 
 
 Surface and Volume Properties
  Accessible surface: 457.58  Positive charged surface: 346.104  Negative charged surface: 111.476  Volume: 230.75
  Hydrophobic surface: 355.28  Hydrophilic surface: 102.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00695049
CHEMBRIDGE-ZINC01705872