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PUBCHEM-ZINC06579654

 MMsINC code: MMs03806669
Type: Neutral
Formula: C8H10N-
SMILES:   [NH-]CCc1ccccc1
InChI:   InChI=1/C8H10N/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.175 g/mol  logS: -1.13566  SlogP: 1.51197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091664  Sterimol/B1: 2.26341  Sterimol/B2: 3.15263  Sterimol/B3: 3.61748
  Sterimol/B4: 3.61779  Sterimol/L: 11.0189 
 
 Surface and Volume Properties
  Accessible surface: 322.646  Positive charged surface: 189.048  Negative charged surface: 133.597  Volume: 137.875
  Hydrophobic surface: 262.838  Hydrophilic surface: 59.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs03806670
PUBCHEM-ZINC06579654