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PUBCHEM-ZINC04800598

 MMsINC code: MMs03173332
Type: Neutral
Formula: C17H17NO4
SMILES:   O(C(C(NC(=O)c1ccccc1)C(O)=O)c1ccccc1)C
InChI:   InChI=1/C17H17NO4/c1-22-15(12-8-4-2-5-9-12)14(17(20)21)18-16(19)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.43739  SlogP: 2.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192125  Sterimol/B1: 2.53899  Sterimol/B2: 3.436  Sterimol/B3: 5.6156
  Sterimol/B4: 8.35763  Sterimol/L: 13.0126 
 
 Surface and Volume Properties
  Accessible surface: 532.009  Positive charged surface: 309.143  Negative charged surface: 222.867  Volume: 284.25
  Hydrophobic surface: 427.622  Hydrophilic surface: 104.387
 
 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


MMs03173333
PUBCHEM-ZINC04800598