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MMsINC code: MMs00757984

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C(O)=O)C)ccc1

InChI:

InChI=1/C16H14ClNO4/c1-10(22-12-6-4-5-11(17)9-12)15(19)18-14-8-3-2-7-13(14)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5511 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.46259	SlogP: 3.4442	Reactive groups: 0

Topological Properties
Globularity: 0.0354012	Sterimol/B1: 2.49013	Sterimol/B2: 3.46961	Sterimol/B3: 5.00171
Sterimol/B4: 6.33663	Sterimol/L: 16.0383

Surface and Volume Properties
Accessible surface: 541.535	Positive charged surface: 272.812	Negative charged surface: 268.723	Volume: 283.875
Hydrophobic surface: 404.292	Hydrophilic surface: 137.243

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00757985
CHEMBRIDGE-ZINC03983742