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ASINEX-ZINC02524634

 MMsINC code: MMs00274369
Type: Neutral
Formula: C10H15NO3
SMILES:   O(C)c1cc(OC)c(OC)cc1CN
InChI:   InChI=1/C10H15NO3/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,6,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6252 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: 0.072586  Sterimol/B1: 2.50486  Sterimol/B2: 2.86266  Sterimol/B3: 2.9936
  Sterimol/B4: 7.56576  Sterimol/L: 9.82529 
 
 Surface and Volume Properties
  Accessible surface: 427.459  Positive charged surface: 375.806  Negative charged surface: 51.6529  Volume: 195.375
  Hydrophobic surface: 334.084  Hydrophilic surface: 93.375
 
 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


MMs00274370
ASINEX-ZINC02524634