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PUBCHEM-ZINC06824356

 MMsINC code: MMs03868809
Type: Neutral
Formula: C16H17NO4
SMILES:   O1c2c(C=C(\C=C\C(=O)NC(C(O)=O)C)C1C)cccc2
InChI:   InChI=1/C16H17NO4/c1-10(16(19)20)17-15(18)8-7-12-9-13-5-3-4-6-14(13)21-11(12)2/h3-11H,1-2H3,(H,17,18)(H,19,20)/b8-7+/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -3.40172  SlogP: 1.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361655  Sterimol/B1: 2.08721  Sterimol/B2: 2.52599  Sterimol/B3: 4.31221
  Sterimol/B4: 5.62869  Sterimol/L: 17.5583 
 
 Surface and Volume Properties
  Accessible surface: 531.974  Positive charged surface: 307.277  Negative charged surface: 224.697  Volume: 274.75
  Hydrophobic surface: 344.803  Hydrophilic surface: 187.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03868810
PUBCHEM-ZINC06824356