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AURORAFEINCHEMIE-ZINC04085620

 MMsINC code: MMs00468168
Type: Neutral
Formula: C20H18N2O5
SMILES:   O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C20H18N2O5/c1-10(18(24)22-11(2)20(26)27)21-19(25)15-9-5-8-14-16(15)12-6-3-4-7-13(12)17(14)23/h3-11H,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -5.20753  SlogP: 1.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080076  Sterimol/B1: 2.22911  Sterimol/B2: 4.64072  Sterimol/B3: 5.98166
  Sterimol/B4: 7.15369  Sterimol/L: 17.7187 
 
 Surface and Volume Properties
  Accessible surface: 611.602  Positive charged surface: 335.929  Negative charged surface: 265.433  Volume: 335
  Hydrophobic surface: 377.962  Hydrophilic surface: 233.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00468169
AURORAFEINCHEMIE-ZINC04085620