MMsINC Database Search


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MMsINC code: MMs00778168

Type: Neutral
Formula: C₉H₆Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCC(O)=O)C=O

InChI:

InChI=1/C9H6Cl2O4/c10-6-1-5(3-12)2-7(11)9(6)15-4-8(13)14/h1-3H,4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8015 kcal/mol

Physical Properties
Molecular Weight: 249.049 g/mol	logS: -2.90579	SlogP: 2.2693	Reactive groups: 1

Topological Properties
Globularity: 0.0353387	Sterimol/B1: 2.67046	Sterimol/B2: 2.92822	Sterimol/B3: 3.53144
Sterimol/B4: 5.97044	Sterimol/L: 13.3629

Surface and Volume Properties
Accessible surface: 410.411	Positive charged surface: 173.166	Negative charged surface: 237.245	Volume: 192.125
Hydrophobic surface: 243.07	Hydrophilic surface: 167.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00778169
CHEMBRIDGE-ZINC04701854