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ACDBLOCKS-ZINC02582590

 MMsINC code: MMs00000995
Type: Tautomer
Formula: C11H15N
SMILES:   N1CCCC1c1ccccc1C
InChI:   InChI=1/C11H15N/c1-9-5-2-3-6-10(9)11-7-4-8-12-11/h2-3,5-6,11-12H,4,7-8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.15168  SlogP: 2.51502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127692  Sterimol/B1: 2.10538  Sterimol/B2: 2.78903  Sterimol/B3: 3.57081
  Sterimol/B4: 6.64234  Sterimol/L: 10.889 
 
 Surface and Volume Properties
  Accessible surface: 370.792  Positive charged surface: 260.006  Negative charged surface: 110.786  Volume: 182.125
  Hydrophobic surface: 348.327  Hydrophilic surface: 22.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00000994
ACDBLOCKS-ZINC02582590