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CHEMBRIDGE-ZINC00464860

 MMsINC code: MMs00624350
Type: Neutral
Formula: C21H17NO4
SMILES:   O(C)c1ccc(cc1)-c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H17NO4/c1-26-19-10-8-14(9-11-19)15-4-2-5-16(12-15)20(23)22-18-7-3-6-17(13-18)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -5.80103  SlogP: 4.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156615  Sterimol/B1: 2.61088  Sterimol/B2: 2.87178  Sterimol/B3: 3.43879
  Sterimol/B4: 8.70651  Sterimol/L: 18.2266 
 
 Surface and Volume Properties
  Accessible surface: 617.101  Positive charged surface: 344.988  Negative charged surface: 260.725  Volume: 327.25
  Hydrophobic surface: 472.732  Hydrophilic surface: 144.369
 
 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


MMs00624351
CHEMBRIDGE-ZINC00464860