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PUBCHEM-ZINC03746390

 MMsINC code: MMs03068444
Type: Neutral
Formula: C19H19NO4
SMILES:   O(CC)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CC(O)=O)cc1
InChI:   InChI=1/C19H19NO4/c1-3-24-14-7-8-17-15(10-14)16(11-18(21)22)19(20-17)12-5-4-6-13(9-12)23-2/h4-10,20H,3,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.5288  SlogP: 3.86927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280786  Sterimol/B1: 2.65402  Sterimol/B2: 3.55312  Sterimol/B3: 4.40922
  Sterimol/B4: 6.27611  Sterimol/L: 18.4697 
 
 Surface and Volume Properties
  Accessible surface: 588.896  Positive charged surface: 383.505  Negative charged surface: 201.842  Volume: 311.5
  Hydrophobic surface: 445.679  Hydrophilic surface: 143.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03068445
PUBCHEM-ZINC03746390