MMsINC Database Search


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MMsINC code: MMs00559817

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1ccccc1C(=O)Nc1cccc(C(O)=O)c1O

InChI:

InChI=1/C14H10ClNO4/c15-10-6-2-1-4-8(10)13(18)16-11-7-3-5-9(12(11)17)14(19)20/h1-7,17H,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0555 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -3.69661	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0196659	Sterimol/B1: 2.19773	Sterimol/B2: 2.62474	Sterimol/B3: 3.49326
Sterimol/B4: 6.20385	Sterimol/L: 15.5112

Surface and Volume Properties
Accessible surface: 480.794	Positive charged surface: 244.722	Negative charged surface: 236.072	Volume: 247.75
Hydrophobic surface: 328.566	Hydrophilic surface: 152.228

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00559818
CHEMBLOCK-ZINC04593317