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PUBCHEM-ZINC02018187

 MMsINC code: MMs02853886
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1CC1N
InChI:   InChI=1/C12H17NO3/c1-14-10-4-7(8-6-9(8)13)5-11(15-2)12(10)16-3/h4-5,8-9H,6,13H2,1-3H3/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.48758  SlogP: 1.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135512  Sterimol/B1: 1.969  Sterimol/B2: 2.75622  Sterimol/B3: 4.03217
  Sterimol/B4: 8.66281  Sterimol/L: 11.3394 
 
 Surface and Volume Properties
  Accessible surface: 453.597  Positive charged surface: 379.266  Negative charged surface: 74.3302  Volume: 225.25
  Hydrophobic surface: 366.544  Hydrophilic surface: 87.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02853887
PUBCHEM-ZINC02018187