MMsINC Database Search


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MMsINC code: MMs00412290

Type: Neutral
Formula: C₁₄H₈Cl₂O₅

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)C=C(C(O)=O)C(O)=O

InChI:

InChI=1/C14H8Cl2O5/c15-7-1-3-11(16)9(5-7)12-4-2-8(21-12)6-10(13(17)18)14(19)20/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)=50.4716 kcal/mol

Physical Properties
Molecular Weight: 327.119 g/mol	logS: -5.48086	SlogP: 3.806	Reactive groups: 0

Topological Properties
Globularity: 0.100944	Sterimol/B1: 3.00435	Sterimol/B2: 4.41803	Sterimol/B3: 4.45375
Sterimol/B4: 6.01264	Sterimol/L: 14.877

Surface and Volume Properties
Accessible surface: 509.309	Positive charged surface: 225.174	Negative charged surface: 284.135	Volume: 261.625
Hydrophobic surface: 343.825	Hydrophilic surface: 165.484

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

MMs00412291
ASINEX-ZINC04953527