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MMsINC code: MMs00967457

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-25-12-4-2-3-11(8-12)20-16(22)9-14-13-7-10(19)5-6-15(13)21-17(14)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9423 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.61323	SlogP: 3.70927	Reactive groups: 0

Topological Properties
Globularity: 0.0791683	Sterimol/B1: 3.61052	Sterimol/B2: 3.99863	Sterimol/B3: 5.6507
Sterimol/B4: 7.17828	Sterimol/L: 16.6134

Surface and Volume Properties
Accessible surface: 591.264	Positive charged surface: 333.528	Negative charged surface: 254.385	Volume: 311.625
Hydrophobic surface: 435.349	Hydrophilic surface: 155.915

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

MMs00967458
CHEMDIV-ZINC04920271