MMsINC Database Search


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MMsINC code: MMs00196863

Type: Neutral
Formula: C₁₇H₉Cl₂NO₅

SMILES:

Clc1cc(Cl)cc2C=C(C(=O)Nc3cc(ccc3)C(O)=O)C(Oc12)=O

InChI:

InChI=1/C17H9Cl2NO5/c18-10-4-9-6-12(17(24)25-14(9)13(19)7-10)15(21)20-11-3-1-2-8(5-11)16(22)23/h1-7H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.487 kcal/mol

Physical Properties
Molecular Weight: 378.167 g/mol	logS: -6.215	SlogP: 3.6327	Reactive groups: 0

Topological Properties
Globularity: 0.0203334	Sterimol/B1: 2.35233	Sterimol/B2: 2.69292	Sterimol/B3: 4.07978
Sterimol/B4: 6.19672	Sterimol/L: 17.0885

Surface and Volume Properties
Accessible surface: 566.515	Positive charged surface: 228.129	Negative charged surface: 338.386	Volume: 300.5
Hydrophobic surface: 387.163	Hydrophilic surface: 179.352

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

MMs00196864
ASINEX-ZINC00860520