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NCID-ZINC01531060

 MMsINC code: MMs02218826
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CCNC
InChI:   InChI=1/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.33799  SlogP: 1.47427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610186  Sterimol/B1: 2.1084  Sterimol/B2: 3.81535  Sterimol/B3: 5.786
  Sterimol/B4: 6.07066  Sterimol/L: 14.606 
 
 Surface and Volume Properties
  Accessible surface: 480.991  Positive charged surface: 430.795  Negative charged surface: 50.1955  Volume: 235
  Hydrophobic surface: 434.52  Hydrophilic surface: 46.471
 
 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


MMs02218827
NCID-ZINC01531060