MMsINC Database Search


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MMsINC code: MMs00383111

Type: Neutral
Formula: C₁₁H₆ClNO₄

SMILES:

Clc1ccc(cc1N1C(=O)C=CC1=O)C(O)=O

InChI:

InChI=1/C11H6ClNO4/c12-7-2-1-6(11(16)17)5-8(7)13-9(14)3-4-10(13)15/h1-5H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6738 kcal/mol

Physical Properties
Molecular Weight: 251.625 g/mol	logS: -3.22664	SlogP: 1.4676	Reactive groups: 1

Topological Properties
Globularity: 0.09218	Sterimol/B1: 3.87937	Sterimol/B2: 3.99091	Sterimol/B3: 3.99532
Sterimol/B4: 5.31219	Sterimol/L: 12.4272

Surface and Volume Properties
Accessible surface: 416.733	Positive charged surface: 163.857	Negative charged surface: 252.875	Volume: 202.125
Hydrophobic surface: 245.354	Hydrophilic surface: 171.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00383112
ASINEX-ZINC04853706