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MMsINC code: MMs02380468

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C/C(/O)=C/C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2O3/c18-13-5-1-11(2-6-13)16(21)9-15(20)10-17(22)12-3-7-14(19)8-4-12/h1-9,20H,10H2/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7738 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -5.31944	SlogP: 4.891	Reactive groups: 1

Topological Properties
Globularity: 0.0531907	Sterimol/B1: 2.46903	Sterimol/B2: 4.19002	Sterimol/B3: 4.99313
Sterimol/B4: 5.02716	Sterimol/L: 18.761

Surface and Volume Properties
Accessible surface: 561.467	Positive charged surface: 221.667	Negative charged surface: 339.8	Volume: 290.875
Hydrophobic surface: 470.816	Hydrophilic surface: 90.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02380469 NCID-ZINC03132185	MMs02380472 NCID-ZINC03132185	MMs02380470 NCID-ZINC03132185
MMs02380471 NCID-ZINC03132185