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CHEMBLOCK-ZINC01065448

 MMsINC code: MMs00512501
Type: Neutral
Formula: C20H17NO5
SMILES:   o1c(cc(C(O)=O)c1CNC(=O)c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C20H17NO5/c1-25-15-9-7-14(8-10-15)19(22)21-12-18-16(20(23)24)11-17(26-18)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -5.46544  SlogP: 3.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999964  Sterimol/B1: 2.22658  Sterimol/B2: 2.78631  Sterimol/B3: 5.48291
  Sterimol/B4: 8.12288  Sterimol/L: 17.484 
 
 Surface and Volume Properties
  Accessible surface: 628.808  Positive charged surface: 375.594  Negative charged surface: 253.214  Volume: 328.125
  Hydrophobic surface: 479.899  Hydrophilic surface: 148.909
 
 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


MMs00512502
CHEMBLOCK-ZINC01065448