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MMsINC code: MMs02399661

Type: Neutral
Formula: C₁₀H₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1\C=C/C(=O)C(O)=O

InChI:

InChI=1/C10H6Cl2O3/c11-7-3-1-6(8(12)5-7)2-4-9(13)10(14)15/h1-5H,(H,14,15)/b4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6799 kcal/mol

Physical Properties
Molecular Weight: 245.061 g/mol	logS: -3.66003	SlogP: 2.6603	Reactive groups: 1

Topological Properties
Globularity: 0.07909	Sterimol/B1: 2.2779	Sterimol/B2: 2.79906	Sterimol/B3: 3.77
Sterimol/B4: 6.20316	Sterimol/L: 12.1236

Surface and Volume Properties
Accessible surface: 407.329	Positive charged surface: 150.834	Negative charged surface: 256.495	Volume: 192.75
Hydrophobic surface: 286.956	Hydrophilic surface: 120.373

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

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Ions/Tautomers related molecules

MMs02399662
NCID-ZINC04743820