MMsINC Database Search


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MMsINC code: MMs01062034

Type: Neutral
Formula: C₁₇H₉ClN₂O₄

SMILES:

Clc1cc2C=C(c3[nH]c4cc(ccc4n3)C(O)=O)C(Oc2cc1)=O

InChI:

InChI=1/C17H9ClN2O4/c18-10-2-4-14-9(5-10)6-11(17(23)24-14)15-19-12-3-1-8(16(21)22)7-13(12)20-15/h1-7H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7241 kcal/mol

Physical Properties
Molecular Weight: 340.722 g/mol	logS: -5.5037	SlogP: 3.3741	Reactive groups: 0

Topological Properties
Globularity: 0.00147358	Sterimol/B1: 2.25144	Sterimol/B2: 2.41498	Sterimol/B3: 3.08707
Sterimol/B4: 5.70769	Sterimol/L: 18.4029

Surface and Volume Properties
Accessible surface: 534.841	Positive charged surface: 247.703	Negative charged surface: 287.138	Volume: 281.625
Hydrophobic surface: 353.602	Hydrophilic surface: 181.239

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01062035
CHEMDIV-ZINC06917834