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MMsINC code: MMs00816732

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)c2ccc(OC(=O)CC)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C17H14ClNO5/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)19-14-9-11(18)5-8-13(14)17(22)23/h3-9H,2H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0876 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.61385	SlogP: 3.6059	Reactive groups: 0

Topological Properties
Globularity: 0.0253193	Sterimol/B1: 2.47077	Sterimol/B2: 4.31147	Sterimol/B3: 5.31964
Sterimol/B4: 5.5799	Sterimol/L: 18.4693

Surface and Volume Properties
Accessible surface: 584.02	Positive charged surface: 307.145	Negative charged surface: 276.876	Volume: 300.625
Hydrophobic surface: 413.206	Hydrophilic surface: 170.814

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00816733
CHEMBRIDGE-ZINC04977868