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ACROSORGANICS-ZINC02140945

 MMsINC code: MMs00012877
Type: Neutral
Formula: C9H11N
SMILES:   Nc1cc2CCCc2cc1
InChI:   InChI=1/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -2.46678  SlogP: 1.75744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481523  Sterimol/B1: 2.64671  Sterimol/B2: 2.82754  Sterimol/B3: 3.00703
  Sterimol/B4: 4.87211  Sterimol/L: 10.5194 
 
 Surface and Volume Properties
  Accessible surface: 328.475  Positive charged surface: 230.013  Negative charged surface: 98.4619  Volume: 145.125
  Hydrophobic surface: 265.954  Hydrophilic surface: 62.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.