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MMsINC code: MMs00831035

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7441 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.38041	SlogP: 3.24697	Reactive groups: 0

Topological Properties
Globularity: 0.153352	Sterimol/B1: 2.7925	Sterimol/B2: 4.50094	Sterimol/B3: 5.27249
Sterimol/B4: 7.09869	Sterimol/L: 15.5886

Surface and Volume Properties
Accessible surface: 575.897	Positive charged surface: 273.69	Negative charged surface: 298.313	Volume: 309.875
Hydrophobic surface: 421.265	Hydrophilic surface: 154.632

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00831036
CHEMDIV-ZINC00078004