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PUBCHEM-ZINC02015687

 MMsINC code: MMs02851964
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1c(CC(N)C)c(OC)ccc1OC
InChI:   InChI=1/C12H19NO3/c1-8(13)7-9-10(14-2)5-6-11(15-3)12(9)16-4/h5-6,8H,7,13H2,1-4H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9576 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: 0.137484  Sterimol/B1: 3.13323  Sterimol/B2: 3.87846  Sterimol/B3: 3.93872
  Sterimol/B4: 7.11244  Sterimol/L: 12.3801 
 
 Surface and Volume Properties
  Accessible surface: 458.565  Positive charged surface: 389.091  Negative charged surface: 69.4741  Volume: 231.875
  Hydrophobic surface: 383.604  Hydrophilic surface: 74.961
 
 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


MMs02851965
PUBCHEM-ZINC02015687