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FDA-ZINC00896870

 MMsINC code: MMs01725326
Type: Ionized
Formula: C11H16NO+
SMILES:   O1CC[NH2+]C(C)C1c1ccccc1
InChI:   InChI=1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.71968  SlogP: 0.8053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169102  Sterimol/B1: 2.03827  Sterimol/B2: 2.67726  Sterimol/B3: 3.95821
  Sterimol/B4: 6.20238  Sterimol/L: 12.083 
 
 Surface and Volume Properties
  Accessible surface: 392.402  Positive charged surface: 290.719  Negative charged surface: 101.684  Volume: 194
  Hydrophobic surface: 326.475  Hydrophilic surface: 65.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01725325
FDA-ZINC00896870