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PUBCHEM-ZINC03733553

 MMsINC code: MMs03062359
Type: Neutral
Formula: C11H15N
SMILES:   N1CCC(C)C1c1ccccc1
InChI:   InChI=1/C11H15N/c1-9-7-8-12-11(9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.87953  SlogP: 2.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20573  Sterimol/B1: 2.40073  Sterimol/B2: 3.20638  Sterimol/B3: 4.47752
  Sterimol/B4: 5.14102  Sterimol/L: 11.0434 
 
 Surface and Volume Properties
  Accessible surface: 362.817  Positive charged surface: 252.134  Negative charged surface: 110.683  Volume: 179.875
  Hydrophobic surface: 326.004  Hydrophilic surface: 36.813
 
 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


MMs03062360
PUBCHEM-ZINC03733553