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ENAMINE-ZINC03886959

 MMsINC code: MMs01528263
Type: Tautomer
Formula: C11H17NO3
SMILES:   O(C)c1c(OC)c(OC)ccc1CNC
InChI:   InChI=1/C11H17NO3/c1-12-7-8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6,12H,7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0828 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: 0.13819  Sterimol/B1: 2.49566  Sterimol/B2: 3.42638  Sterimol/B3: 4.42099
  Sterimol/B4: 5.73842  Sterimol/L: 12.9226 
 
 Surface and Volume Properties
  Accessible surface: 446.74  Positive charged surface: 398.364  Negative charged surface: 48.3757  Volume: 218.875
  Hydrophobic surface: 402.771  Hydrophilic surface: 43.969
 
 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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MMs01528262
ENAMINE-ZINC03886959