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AURORAFEINCHEMIE-ZINC02122388

 MMsINC code: MMs00450840
Type: Neutral
Formula: C24H19NO6
SMILES:   O1c2cc(OCC(=O)NC(Cc3ccccc3)C(O)=O)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C24H19NO6/c26-22(25-20(23(27)28)12-15-6-2-1-3-7-15)14-30-16-10-11-18-17-8-4-5-9-19(17)24(29)31-21(18)13-16/h1-11,13,20H,12,14H2,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.417 g/mol  logS: -6.73972  SlogP: 3.07707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523088  Sterimol/B1: 2.44181  Sterimol/B2: 2.93426  Sterimol/B3: 4.49525
  Sterimol/B4: 8.95837  Sterimol/L: 19.0517 
 
 Surface and Volume Properties
  Accessible surface: 689.188  Positive charged surface: 359.415  Negative charged surface: 318.601  Volume: 381.875
  Hydrophobic surface: 500.126  Hydrophilic surface: 189.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00450841
AURORAFEINCHEMIE-ZINC02122388