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AURORAFEINCHEMIE-ZINC02117012

 MMsINC code: MMs00450655
Type: Ionized
Formula: C20H15ClNO6-
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)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.794 g/mol  logS: -5.56201  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633742  Sterimol/B1: 3.04963  Sterimol/B2: 3.25635  Sterimol/B3: 4.11029
  Sterimol/B4: 6.40531  Sterimol/L: 17.8048 
 
 Surface and Volume Properties
  Accessible surface: 633.691  Positive charged surface: 295.31  Negative charged surface: 338.381  Volume: 347.75
  Hydrophobic surface: 431.011  Hydrophilic surface: 202.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00450654
AURORAFEINCHEMIE-ZINC02117012