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MMsINC code: MMs02843581

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(ncc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C

InChI:

InChI=1/C18H15ClN2O4/c1-10-13(9-17(22)23)14-8-12(25-2)3-4-16(14)21(10)18(24)15-7-11(19)5-6-20-15/h3-8H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8725 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -3.74771	SlogP: 3.32229	Reactive groups: 0

Topological Properties
Globularity: 0.114286	Sterimol/B1: 3.69517	Sterimol/B2: 3.94482	Sterimol/B3: 4.51852
Sterimol/B4: 8.42035	Sterimol/L: 15.5749

Surface and Volume Properties
Accessible surface: 590.843	Positive charged surface: 331.804	Negative charged surface: 255.178	Volume: 317.875
Hydrophobic surface: 458.746	Hydrophilic surface: 132.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02843582
PUBCHEM-ZINC02001306