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AURORAFEINCHEMIE-ZINC00601272

 MMsINC code: MMs00447631
Type: Neutral
Formula: C21H18ClNO6
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(O)=O)=O)c1C
InChI:   InChI=1/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.829 g/mol  logS: -5.2611  SlogP: 3.47049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824784  Sterimol/B1: 1.98169  Sterimol/B2: 4.13474  Sterimol/B3: 4.23901
  Sterimol/B4: 10.8431  Sterimol/L: 19.0229 
 
 Surface and Volume Properties
  Accessible surface: 675.721  Positive charged surface: 367.208  Negative charged surface: 305.753  Volume: 367.25
  Hydrophobic surface: 503.914  Hydrophilic surface: 171.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00447632
AURORAFEINCHEMIE-ZINC00601272