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FDA-ZINC00000487

 MMsINC code: MMs01724781
Type: Ionized
Formula: C11H18NO+
SMILES:   O(C)c1ccccc1CC([NH2+]C)C
InChI:   InChI=1/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.54005  SlogP: 0.81937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244296  Sterimol/B1: 2.56304  Sterimol/B2: 4.45267  Sterimol/B3: 5.08376
  Sterimol/B4: 5.5549  Sterimol/L: 10.7633 
 
 Surface and Volume Properties
  Accessible surface: 420.303  Positive charged surface: 333.077  Negative charged surface: 87.2267  Volume: 203.5
  Hydrophobic surface: 358.728  Hydrophilic surface: 61.575
 
 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:


MMs01724780
FDA-ZINC00000487