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OAKWOOD-ZINC01845802

 MMsINC code: MMs02543245
Type: Neutral
Formula: C8H11N
SMILES:   n1ccc(cc1)C(C)C
InChI:   InChI=1/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.6311  SlogP: 2.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244137  Sterimol/B1: 2.37377  Sterimol/B2: 3.784  Sterimol/B3: 3.83688
  Sterimol/B4: 4.87545  Sterimol/L: 9.20917 
 
 Surface and Volume Properties
  Accessible surface: 319.556  Positive charged surface: 236.833  Negative charged surface: 82.7227  Volume: 139.375
  Hydrophobic surface: 262.894  Hydrophilic surface: 56.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.