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PUBCHEM-ZINC05599928

 MMsINC code: MMs03320064
Type: Neutral
Formula: C17H19NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)C=CC2O)C
InChI:   InChI=1/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-5,11-12,15,19-21H,6-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -1.68825  SlogP: 0.31297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344559  Sterimol/B1: 3.90439  Sterimol/B2: 4.24323  Sterimol/B3: 4.28917
  Sterimol/B4: 5.25684  Sterimol/L: 11.7764 
 
 Surface and Volume Properties
  Accessible surface: 457.084  Positive charged surface: 353.311  Negative charged surface: 103.773  Volume: 270.375
  Hydrophobic surface: 317.413  Hydrophilic surface: 139.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03320065
PUBCHEM-ZINC05599928