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PUBCHEM-ZINC02037167

 MMsINC code: MMs02861716
Type: Neutral
Formula: C11H15N
SMILES:   NC1CCCC1c1ccccc1
InChI:   InChI=1/C11H15N/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,12H2/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.73998  SlogP: 2.2814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198951  Sterimol/B1: 2.93251  Sterimol/B2: 3.16316  Sterimol/B3: 3.97674
  Sterimol/B4: 4.15731  Sterimol/L: 11.136 
 
 Surface and Volume Properties
  Accessible surface: 379.363  Positive charged surface: 254.684  Negative charged surface: 124.679  Volume: 180.625
  Hydrophobic surface: 322.109  Hydrophilic surface: 57.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02861717
PUBCHEM-ZINC02037167