MMsINC Database Search


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MMsINC code: MMs00433721

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C(/C(=O)C)\C(OCC)=O

InChI:

InChI=1/C17H14Cl2O4/c1-3-22-17(21)13(10(2)20)9-12-5-7-16(23-12)14-8-11(18)4-6-15(14)19/h4-9H,3H2,1-2H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0364 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -6.56327	SlogP: 4.7889	Reactive groups: 1

Topological Properties
Globularity: 0.0844208	Sterimol/B1: 2.16668	Sterimol/B2: 2.31943	Sterimol/B3: 4.51243
Sterimol/B4: 8.68418	Sterimol/L: 14.3801

Surface and Volume Properties
Accessible surface: 544.895	Positive charged surface: 247.186	Negative charged surface: 297.709	Volume: 308.25
Hydrophobic surface: 459.726	Hydrophilic surface: 85.169

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.