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ASINEX-ZINC04299011

 MMsINC code: MMs00323449
Type: Neutral
Formula: C10H15NO2
SMILES:   O(CCCN)c1ccccc1OC
InChI:   InChI=1/C10H15NO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.37877  SlogP: 1.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232548  Sterimol/B1: 2.38482  Sterimol/B2: 2.43846  Sterimol/B3: 2.56966
  Sterimol/B4: 7.30063  Sterimol/L: 13.0306 
 
 Surface and Volume Properties
  Accessible surface: 423.765  Positive charged surface: 326.929  Negative charged surface: 96.8363  Volume: 188.5
  Hydrophobic surface: 341.921  Hydrophilic surface: 81.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00323450
ASINEX-ZINC04299011