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PUBCHEM-ZINC03696032

 MMsINC code: MMs03046061
Type: Neutral
Formula: C19H23NO3
SMILES:   O(CC)c1cc(CC)c(cc1)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C19H23NO3/c1-3-12-9-14(23-4-2)5-6-15(12)19-16-11-18(22)17(21)10-13(16)7-8-20-19/h5-6,9-11,19-22H,3-4,7-8H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.71998  SlogP: 3.38944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245069  Sterimol/B1: 2.06528  Sterimol/B2: 3.17522  Sterimol/B3: 6.19215
  Sterimol/B4: 8.7099  Sterimol/L: 14.6306 
 
 Surface and Volume Properties
  Accessible surface: 567.542  Positive charged surface: 396.839  Negative charged surface: 170.704  Volume: 311.375
  Hydrophobic surface: 404.221  Hydrophilic surface: 163.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03046062
PUBCHEM-ZINC03696032