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ACROSORGANICS-ZINC02581987

 MMsINC code: MMs00014800
Type: Tautomer
Formula: C11H15N
SMILES:   N1(CCCC1)Cc1ccccc1
InChI:   InChI=1/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.80871  SlogP: 2.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112625  Sterimol/B1: 2.83397  Sterimol/B2: 3.36753  Sterimol/B3: 3.82653
  Sterimol/B4: 4.10499  Sterimol/L: 12.0704 
 
 Surface and Volume Properties
  Accessible surface: 382.766  Positive charged surface: 273.221  Negative charged surface: 109.545  Volume: 181.375
  Hydrophobic surface: 374.835  Hydrophilic surface: 7.931
 
 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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Parent related molecule:


MMs00014799
ACROSORGANICS-ZINC02581987