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CHEMBRIDGE-ZINC02881183

 MMsINC code: MMs00733945
Type: Neutral
Formula: C20H18N2O5
SMILES:   O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)c1cc(C)c(cc1)C)cc2
InChI:   InChI=1/C20H18N2O5/c1-11-3-4-13(9-12(11)2)18(25)21-14-5-6-15-16(10-14)20(27)22(19(15)26)8-7-17(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,21,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.73032  SlogP: 2.62644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172635  Sterimol/B1: 2.88697  Sterimol/B2: 3.18226  Sterimol/B3: 4.61267
  Sterimol/B4: 5.36896  Sterimol/L: 20.0429 
 
 Surface and Volume Properties
  Accessible surface: 634.273  Positive charged surface: 355.011  Negative charged surface: 279.262  Volume: 332.5
  Hydrophobic surface: 420.293  Hydrophilic surface: 213.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00733946
CHEMBRIDGE-ZINC02881183