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NCID-ZINC01668943

 MMsINC code: MMs02305041
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(N)C
InChI:   InChI=1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.58962  SlogP: 1.60207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711261  Sterimol/B1: 2.8606  Sterimol/B2: 3.28682  Sterimol/B3: 5.28873
  Sterimol/B4: 6.54033  Sterimol/L: 13.3325 
 
 Surface and Volume Properties
  Accessible surface: 468.475  Positive charged surface: 399.793  Negative charged surface: 68.6816  Volume: 233.5
  Hydrophobic surface: 381.117  Hydrophilic surface: 87.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02305042
NCID-ZINC01668943