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PUBCHEM-ZINC05599924

 MMsINC code: MMs03320056
Type: Neutral
Formula: C17H19NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11-,13+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -1.64727  SlogP: 1.19807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260351  Sterimol/B1: 3.42205  Sterimol/B2: 4.12333  Sterimol/B3: 4.19303
  Sterimol/B4: 6.7644  Sterimol/L: 12.2324 
 
 Surface and Volume Properties
  Accessible surface: 458.097  Positive charged surface: 353.89  Negative charged surface: 104.207  Volume: 264.875
  Hydrophobic surface: 332.54  Hydrophilic surface: 125.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03320057
PUBCHEM-ZINC05599924