MMsINC Database Search


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MMsINC code: MMs02141038

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C14H11ClN2O3/c15-10-4-2-6-12(8-10)17-14(20)16-11-5-1-3-9(7-11)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2196 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.95574	SlogP: 3.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0434305	Sterimol/B1: 3.00546	Sterimol/B2: 3.41125	Sterimol/B3: 3.49577
Sterimol/B4: 6.29123	Sterimol/L: 14.3944

Surface and Volume Properties
Accessible surface: 509.117	Positive charged surface: 254.014	Negative charged surface: 255.103	Volume: 251.25
Hydrophobic surface: 353.494	Hydrophilic surface: 155.623

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02141039
MAYBRIDGE-ZINC00147806