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PUBCHEM-ZINC04102370

 MMsINC code: MMs03091837
Type: Neutral
Formula: C16H17NO4
SMILES:   O1c2c(OC1)cc1c(C34C(N(CC3O)C1)CC(O)C=C4)c2
InChI:   InChI=1/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -1.74461  SlogP: 0.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156043  Sterimol/B1: 2.75388  Sterimol/B2: 3.36321  Sterimol/B3: 5.04203
  Sterimol/B4: 5.73399  Sterimol/L: 13.8862 
 
 Surface and Volume Properties
  Accessible surface: 465.757  Positive charged surface: 351.491  Negative charged surface: 114.266  Volume: 258
  Hydrophobic surface: 292.768  Hydrophilic surface: 172.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091838
PUBCHEM-ZINC04102370