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AURORAFEINCHEMIE-ZINC04046221

 MMsINC code: MMs00464578
Type: Neutral
Formula: C20H18N2O5
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cc(OC)ccc2)c2c(cccc2)C1=O
InChI:   InChI=1/C20H18N2O5/c1-26-13-6-4-5-12(11-13)21-18(24)16-9-10-17(23)22(16)19-14-7-2-3-8-15(14)20(25)27-19/h2-8,11,16,19H,9-10H2,1H3,(H,21,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.11566  SlogP: 2.5894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111957  Sterimol/B1: 2.82327  Sterimol/B2: 3.55194  Sterimol/B3: 5.67725
  Sterimol/B4: 7.38704  Sterimol/L: 16.8085 
 
 Surface and Volume Properties
  Accessible surface: 607.423  Positive charged surface: 370.334  Negative charged surface: 237.089  Volume: 333.625
  Hydrophobic surface: 482.894  Hydrophilic surface: 124.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.