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MMsINC code: MMs00763621

Type: Neutral
Formula: C₂₀H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H16ClNO4/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(23)24)22(18)17-3-1-2-14(12-17)20(25)26/h1-8,10,12H,9,11H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.875 kcal/mol

Physical Properties
Molecular Weight: 369.804 g/mol	logS: -4.71055	SlogP: 4.51307	Reactive groups: 0

Topological Properties
Globularity: 0.156971	Sterimol/B1: 2.45023	Sterimol/B2: 4.32692	Sterimol/B3: 6.23929
Sterimol/B4: 7.80063	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 592.499	Positive charged surface: 294.182	Negative charged surface: 298.316	Volume: 334.5
Hydrophobic surface: 397.054	Hydrophilic surface: 195.445

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

MMs00763622
CHEMBRIDGE-ZINC04151211