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PUBCHEM-ZINC04102209

 MMsINC code: MMs03091701
Type: Neutral
Formula: C17H19NO4
SMILES:   O1C2C34C(C([N+]([O-])(CC3)C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(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-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -1.98056  SlogP: 1.21067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341871  Sterimol/B1: 3.75625  Sterimol/B2: 4.44083  Sterimol/B3: 4.60448
  Sterimol/B4: 4.78408  Sterimol/L: 11.8991 
 
 Surface and Volume Properties
  Accessible surface: 451.651  Positive charged surface: 328.066  Negative charged surface: 123.585  Volume: 269.75
  Hydrophobic surface: 311.566  Hydrophilic surface: 140.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.