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APOLLO-ZINC00158517

 MMsINC code: MMs00044950
Type: Neutral
Formula: C9H11NO
SMILES:   O1CCc2cc(ccc12)CN
InChI:   InChI=1/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.28405  SlogP: 1.34657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064585  Sterimol/B1: 2.54168  Sterimol/B2: 2.86478  Sterimol/B3: 2.91688
  Sterimol/B4: 4.8755  Sterimol/L: 11.3613 
 
 Surface and Volume Properties
  Accessible surface: 345.989  Positive charged surface: 255.764  Negative charged surface: 90.2256  Volume: 153
  Hydrophobic surface: 258.233  Hydrophilic surface: 87.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00044951
APOLLO-ZINC00158517