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ACDBLOCKS-ZINC02384178

 MMsINC code: MMs00000482
Type: Tautomer
Formula: C11H15N
SMILES:   N1CCCC1Cc1ccccc1
InChI:   InChI=1/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.73923  SlogP: 1.98107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100327  Sterimol/B1: 3.06133  Sterimol/B2: 3.41637  Sterimol/B3: 3.59232
  Sterimol/B4: 4.18255  Sterimol/L: 12.1521 
 
 Surface and Volume Properties
  Accessible surface: 382.154  Positive charged surface: 264.256  Negative charged surface: 117.897  Volume: 181.375
  Hydrophobic surface: 368.655  Hydrophilic surface: 13.499
 
 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:


MMs00000481
ACDBLOCKS-ZINC02384178