MMsINC Database Search


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MMsINC code: MMs02554649

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cccc(Cl)c1\C=C\C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C17H12Cl2O3/c1-11(20)12-5-7-13(8-6-12)22-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.379 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -5.78561	SlogP: 4.8148	Reactive groups: 0

Topological Properties
Globularity: 0.0170443	Sterimol/B1: 2.46839	Sterimol/B2: 3.43888	Sterimol/B3: 4.15566
Sterimol/B4: 5.26813	Sterimol/L: 18.7163

Surface and Volume Properties
Accessible surface: 568.79	Positive charged surface: 247.474	Negative charged surface: 321.316	Volume: 293
Hydrophobic surface: 490.54	Hydrophilic surface: 78.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.