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CHEMBLOCK-ZINC04593487

 MMsINC code: MMs00559983
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1cc(OC)c(OC)cc1CNC
InChI:   InChI=1/C11H17NO3/c1-12-7-8-5-10(14-3)11(15-4)6-9(8)13-2/h5-6,12H,7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.27652  SlogP: 1.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621783  Sterimol/B1: 2.44338  Sterimol/B2: 3.28187  Sterimol/B3: 5.40311
  Sterimol/B4: 6.60361  Sterimol/L: 12.9252 
 
 Surface and Volume Properties
  Accessible surface: 453.021  Positive charged surface: 410.415  Negative charged surface: 42.6057  Volume: 216
  Hydrophobic surface: 404.965  Hydrophilic surface: 48.056
 
 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


MMs00559984
CHEMBLOCK-ZINC04593487