MMsINC Database Search


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MMsINC code: MMs02586227

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C14H11ClN2O3/c15-10-3-7-12(8-4-10)17-14(20)16-11-5-1-9(2-6-11)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)=55.5426 kcal/mol

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

Topological Properties
Globularity: 0.0369956	Sterimol/B1: 2.097	Sterimol/B2: 3.10146	Sterimol/B3: 3.85353
Sterimol/B4: 4.76572	Sterimol/L: 17.5357

Surface and Volume Properties
Accessible surface: 510.545	Positive charged surface: 254.994	Negative charged surface: 255.551	Volume: 251
Hydrophobic surface: 351.663	Hydrophilic surface: 158.882

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

MMs02586228
OTAVA-ZINC04776651