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ALFAAESAR-ZINC02039265

 MMsINC code: MMs00022479
Type: Neutral
Formula: C8H11NO
SMILES:   O(CCN)c1ccccc1
InChI:   InChI=1/C8H11NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.12662  SlogP: 1.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395925  Sterimol/B1: 2.69465  Sterimol/B2: 2.86627  Sterimol/B3: 3.55378
  Sterimol/B4: 3.97587  Sterimol/L: 11.5708 
 
 Surface and Volume Properties
  Accessible surface: 347.279  Positive charged surface: 238.542  Negative charged surface: 108.737  Volume: 146.875
  Hydrophobic surface: 280.236  Hydrophilic surface: 67.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00022480
ALFAAESAR-ZINC02039265