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ACROSORGANICS-ZINC02015949

 MMsINC code: MMs00012362
Type: Tautomer
Formula: C8H11N
SMILES:   NCc1cc(ccc1)C
InChI:   InChI=1/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.52372  SlogP: 1.72012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075218  Sterimol/B1: 2.43927  Sterimol/B2: 2.62357  Sterimol/B3: 2.74219
  Sterimol/B4: 5.66445  Sterimol/L: 10.0178 
 
 Surface and Volume Properties
  Accessible surface: 326.615  Positive charged surface: 217.925  Negative charged surface: 108.69  Volume: 138.75
  Hydrophobic surface: 253.006  Hydrophilic surface: 73.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00012361
ACROSORGANICS-ZINC02015949