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MMsINC code: MMs00540477

Type: Neutral
Formula: C₁₄H₁₂ClNO₄

SMILES:

Clc1ccccc1C(=O)NC(CC(O)=O)c1occc1

InChI:

InChI=1/C14H12ClNO4/c15-10-5-2-1-4-9(10)14(19)16-11(8-13(17)18)12-6-3-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0052 kcal/mol

Physical Properties
Molecular Weight: 293.706 g/mol	logS: -3.66253	SlogP: 2.9743	Reactive groups: 0

Topological Properties
Globularity: 0.138586	Sterimol/B1: 2.45805	Sterimol/B2: 5.04089	Sterimol/B3: 5.73704
Sterimol/B4: 5.87309	Sterimol/L: 13.3

Surface and Volume Properties
Accessible surface: 503.913	Positive charged surface: 242.066	Negative charged surface: 261.848	Volume: 257.5
Hydrophobic surface: 388.693	Hydrophilic surface: 115.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00540478
CHEMBLOCK-ZINC03856193