MMsINC Database Search


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MMsINC code: MMs02253499

Type: Neutral
Formula: C₁₄H₈Cl₂O₄

SMILES:

Clc1cccc(C(O)=O)c1-c1c(cccc1Cl)C(O)=O

InChI:

InChI=1/C14H8Cl2O4/c15-9-5-1-3-7(13(17)18)11(9)12-8(14(19)20)4-2-6-10(12)16/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0157 kcal/mol

Physical Properties
Molecular Weight: 311.12 g/mol	logS: -5.21864	SlogP: 4.0568	Reactive groups: 0

Topological Properties
Globularity: 0.370447	Sterimol/B1: 3.91788	Sterimol/B2: 3.96795	Sterimol/B3: 4.47716
Sterimol/B4: 4.76865	Sterimol/L: 12.1005

Surface and Volume Properties
Accessible surface: 458.098	Positive charged surface: 200.439	Negative charged surface: 257.658	Volume: 250.375
Hydrophobic surface: 313.38	Hydrophilic surface: 144.718

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02253500
NCID-ZINC01600328