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PUBCHEM-ZINC04592760

 MMsINC code: MMs03139117
Type: Neutral
Formula: C17H21NO3
SMILES:   O(Cc1ccccc1)c1c(OC)c(OC)ccc1CCN
InChI:   InChI=1/C17H21NO3/c1-19-15-9-8-14(10-11-18)16(17(15)20-2)21-12-13-6-4-3-5-7-13/h3-9H,10-12,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.03031  SlogP: 3.05037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875112  Sterimol/B1: 2.88265  Sterimol/B2: 3.88878  Sterimol/B3: 3.95538
  Sterimol/B4: 7.37685  Sterimol/L: 15.3282 
 
 Surface and Volume Properties
  Accessible surface: 545.621  Positive charged surface: 402.669  Negative charged surface: 142.952  Volume: 293.125
  Hydrophobic surface: 466.866  Hydrophilic surface: 78.755
 
 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


MMs03139118
PUBCHEM-ZINC04592760