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MMsINC code: MMs03128870

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₄

SMILES:

Clc1cc(cc(C(=O)\C=C\c2ccc(Cl)cc2)c1O)CC(O)=O

InChI:

InChI=1/C17H12Cl2O4/c18-12-4-1-10(2-5-12)3-6-15(20)13-7-11(9-16(21)22)8-14(19)17(13)23/h1-8,23H,9H2,(H,21,22)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5135 kcal/mol

Physical Properties
Molecular Weight: 351.185 g/mol	logS: -5.10101	SlogP: 4.22217	Reactive groups: 1

Topological Properties
Globularity: 0.0240128	Sterimol/B1: 2.98025	Sterimol/B2: 3.18793	Sterimol/B3: 4.49198
Sterimol/B4: 6.66485	Sterimol/L: 16.1844

Surface and Volume Properties
Accessible surface: 572.928	Positive charged surface: 246.569	Negative charged surface: 326.359	Volume: 300.625
Hydrophobic surface: 414.032	Hydrophilic surface: 158.896

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03128871
PUBCHEM-ZINC04528936