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PUBCHEM-ZINC06218651

 MMsINC code: MMs03617644
Type: Neutral
Formula: C17H17NO4
SMILES:   O(c1ccccc1C)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C17H17NO4/c1-12-4-2-3-5-15(12)22-14-8-6-13(7-9-14)18-16(19)10-11-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.28983  SlogP: 3.59062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493762  Sterimol/B1: 2.16103  Sterimol/B2: 2.19183  Sterimol/B3: 4.75903
  Sterimol/B4: 6.15364  Sterimol/L: 18.8174 
 
 Surface and Volume Properties
  Accessible surface: 566.464  Positive charged surface: 346.547  Negative charged surface: 219.918  Volume: 286.75
  Hydrophobic surface: 425.272  Hydrophilic surface: 141.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03617645
PUBCHEM-ZINC06218651