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MMsINC code: MMs01707284

Type: Ionized
Formula: C₁₇H₉Cl₂O₄-

SMILES:

Clc1ccc(cc1)C(=O)\C(=C\c1ccc(Cl)cc1)\C(=O)C(=O)[O-]

InChI:

InChI=1/C17H10Cl2O4/c18-12-5-1-10(2-6-12)9-14(16(21)17(22)23)15(20)11-3-7-13(19)8-4-11/h1-9H,(H,22,23)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0277 kcal/mol

Physical Properties
Molecular Weight: 348.161 g/mol	logS: -6.02932	SlogP: 2.5787	Reactive groups: 1

Topological Properties
Globularity: 0.107887	Sterimol/B1: 3.42142	Sterimol/B2: 3.94358	Sterimol/B3: 4.38546
Sterimol/B4: 4.8823	Sterimol/L: 17.3126

Surface and Volume Properties
Accessible surface: 543.464	Positive charged surface: 186.334	Negative charged surface: 357.13	Volume: 290.625
Hydrophobic surface: 420.028	Hydrophilic surface: 123.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01707283
ENAMINE-ZINC06861140