MMsINC Database Search


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MMsINC code: MMs00086200

Type: Neutral
Formula: C₁₁H₆ClNO₄

SMILES:

Clc1cc(N2C(=O)C=CC2=O)ccc1C(O)=O

InChI:

InChI=1/C11H6ClNO4/c12-8-5-6(1-2-7(8)11(16)17)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)=44.9252 kcal/mol

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

Topological Properties
Globularity: 5.98559e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10055	Sterimol/B3: 2.85547
Sterimol/B4: 6.02652	Sterimol/L: 13.1959

Surface and Volume Properties
Accessible surface: 408.446	Positive charged surface: 169.734	Negative charged surface: 238.712	Volume: 199.75
Hydrophobic surface: 244.081	Hydrophilic surface: 164.365

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

MMs00086201
ASINEX-ZINC00181049