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ACROSORGANICS-ZINC03860406

 MMsINC code: MMs00015383
Type: Neutral
Formula: C8H11N
SMILES:   Nc1cccc(C)c1C
InChI:   InChI=1/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.74015  SlogP: 1.88564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458959  Sterimol/B1: 2.10305  Sterimol/B2: 2.51232  Sterimol/B3: 3.84683
  Sterimol/B4: 4.91061  Sterimol/L: 9.20031 
 
 Surface and Volume Properties
  Accessible surface: 311.708  Positive charged surface: 194.792  Negative charged surface: 116.916  Volume: 137.125
  Hydrophobic surface: 260.225  Hydrophilic surface: 51.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.