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ACDBLOCKS-ZINC02582583

 MMsINC code: MMs00000985
Type: Tautomer
Formula: C12H17N
SMILES:   N1CCCC1Cc1ccccc1C
InChI:   InChI=1/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.21315  SlogP: 2.28949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130165  Sterimol/B1: 2.13038  Sterimol/B2: 3.20226  Sterimol/B3: 3.72989
  Sterimol/B4: 6.55638  Sterimol/L: 11.8296 
 
 Surface and Volume Properties
  Accessible surface: 397.956  Positive charged surface: 278.499  Negative charged surface: 119.458  Volume: 198.75
  Hydrophobic surface: 381.667  Hydrophilic surface: 16.289
 
 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:


MMs00000984
ACDBLOCKS-ZINC02582583