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AURORAFEINCHEMIE-ZINC02117012

 MMsINC code: MMs00450654
Type: Neutral
Formula: C20H16ClNO6
SMILES:   Clc1cc2c(OC(=O)C(CC(=O)NC(C(O)=O)c3ccccc3)=C2C)cc1O
InChI:   InChI=1/C20H16ClNO6/c1-10-12-7-14(21)15(23)9-16(12)28-20(27)13(10)8-17(24)22-18(19(25)26)11-5-3-2-4-6-11/h2-7,9,18,23H,8H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.802 g/mol  logS: -5.30156  SlogP: 3.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679763  Sterimol/B1: 2.35693  Sterimol/B2: 2.76457  Sterimol/B3: 5.09397
  Sterimol/B4: 6.41409  Sterimol/L: 18.9617 
 
 Surface and Volume Properties
  Accessible surface: 629.98  Positive charged surface: 313.701  Negative charged surface: 316.279  Volume: 345.5
  Hydrophobic surface: 423.519  Hydrophilic surface: 206.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00450655
AURORAFEINCHEMIE-ZINC02117012