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CHEMBLOCK-ZINC02342223

 MMsINC code: MMs00531280
Type: Neutral
Formula: C21H20N2O5
SMILES:   O=C1N(C(C=C1Nc1cc(ccc1)C(O)=O)(C(OCC)=O)C)c1ccccc1
InChI:   InChI=1/C21H20N2O5/c1-3-28-20(27)21(2)13-17(18(24)23(21)16-10-5-4-6-11-16)22-15-9-7-8-14(12-15)19(25)26/h4-13,22H,3H2,1-2H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.82398  SlogP: 3.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168835  Sterimol/B1: 2.3889  Sterimol/B2: 3.83241  Sterimol/B3: 6.73226
  Sterimol/B4: 7.31091  Sterimol/L: 16.8889 
 
 Surface and Volume Properties
  Accessible surface: 621.854  Positive charged surface: 370.458  Negative charged surface: 251.396  Volume: 353.375
  Hydrophobic surface: 418.808  Hydrophilic surface: 203.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00531281
CHEMBLOCK-ZINC02342223