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ASINEX-ZINC03454315

 MMsINC code: MMs00288779
Type: Neutral
Formula: C10H15NO2
SMILES:   O(CCNC)c1ccc(OC)cc1
InChI:   InChI=1/C10H15NO2/c1-11-7-8-13-10-5-3-9(12-2)4-6-10/h3-6,11H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.25258  SlogP: 1.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343795  Sterimol/B1: 2.36933  Sterimol/B2: 3.36604  Sterimol/B3: 3.43291
  Sterimol/B4: 3.91309  Sterimol/L: 14.7833 
 
 Surface and Volume Properties
  Accessible surface: 415.942  Positive charged surface: 338.294  Negative charged surface: 77.6479  Volume: 191.25
  Hydrophobic surface: 377.217  Hydrophilic surface: 38.725
 
 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


MMs00288780
ASINEX-ZINC03454315