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ALFAAESAR-ZINC00295628

 MMsINC code: MMs00020760
Type: Ionized
Formula: C9H14NO+
SMILES:   O(C)c1ccc(cc1)C([NH3+])C
InChI:   InChI=1/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.217 g/mol  logS: -1.403  SlogP: 1.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966653  Sterimol/B1: 2.47553  Sterimol/B2: 2.51447  Sterimol/B3: 4.17434
  Sterimol/B4: 4.91173  Sterimol/L: 12.2155 
 
 Surface and Volume Properties
  Accessible surface: 368.973  Positive charged surface: 285.955  Negative charged surface: 83.0186  Volume: 166.25
  Hydrophobic surface: 277.733  Hydrophilic surface: 91.24
 
 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:


MMs00020759
ALFAAESAR-ZINC00295628