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ACROSORGANICS-ZINC01750961

 MMsINC code: MMs00011831
Type: Tautomer
Formula: C9H11N
SMILES:   N1(CCc2c1cccc2)C
InChI:   InChI=1/C9H11N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.49616  SlogP: 1.67887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671589  Sterimol/B1: 2.41815  Sterimol/B2: 2.55681  Sterimol/B3: 2.76891
  Sterimol/B4: 5.57399  Sterimol/L: 9.82092 
 
 Surface and Volume Properties
  Accessible surface: 321.28  Positive charged surface: 234.274  Negative charged surface: 87.0064  Volume: 147.75
  Hydrophobic surface: 307.939  Hydrophilic surface: 13.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00011830
ACROSORGANICS-ZINC01750961