MMsINC Database Search


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MMsINC code: MMs00641212

Type: Neutral
Formula: C₁₅H₉Cl₂NO₅

SMILES:

Clc1cc(C(=O)Nc2ccccc2C(O)=O)c(cc1Cl)C(O)=O

InChI:

InChI=1/C15H9Cl2NO5/c16-10-5-8(9(15(22)23)6-11(10)17)13(19)18-12-4-2-1-3-7(12)14(20)21/h1-6H,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4777 kcal/mol

Physical Properties
Molecular Weight: 354.145 g/mol	logS: -4.76225	SlogP: 3.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0422975	Sterimol/B1: 2.92835	Sterimol/B2: 3.10886	Sterimol/B3: 3.9338
Sterimol/B4: 6.71164	Sterimol/L: 15.0733

Surface and Volume Properties
Accessible surface: 529.443	Positive charged surface: 233.365	Negative charged surface: 296.077	Volume: 279
Hydrophobic surface: 339.347	Hydrophilic surface: 190.096

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00641213
CHEMBRIDGE-ZINC00705307