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ASINEX-ZINC01650060

 MMsINC code: MMs00255561
Type: Neutral
Formula: C10H15NO3
SMILES:   O(C)c1c(OC)c(OC)ccc1CN
InChI:   InChI=1/C10H15NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.20094  SlogP: 1.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154401  Sterimol/B1: 3.12672  Sterimol/B2: 3.66896  Sterimol/B3: 3.77279
  Sterimol/B4: 6.11173  Sterimol/L: 11.5748 
 
 Surface and Volume Properties
  Accessible surface: 413.969  Positive charged surface: 352.54  Negative charged surface: 61.4282  Volume: 198.5
  Hydrophobic surface: 329.364  Hydrophilic surface: 84.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00255562
ASINEX-ZINC01650060