MMsINC Database Search


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MMsINC code: MMs01073855

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(OC)c(NC(=O)c2ccccc2C(O)=O)cc1OC

InChI:

InChI=1/C16H14ClNO5/c1-22-13-8-12(14(23-2)7-11(13)17)18-15(19)9-5-3-4-6-10(9)16(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.685 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -4.15932	SlogP: 3.3077	Reactive groups: 0

Topological Properties
Globularity: 0.167344	Sterimol/B1: 2.43655	Sterimol/B2: 3.90843	Sterimol/B3: 5.64065
Sterimol/B4: 9.65486	Sterimol/L: 15.3739

Surface and Volume Properties
Accessible surface: 558.092	Positive charged surface: 354.293	Negative charged surface: 203.799	Volume: 290.75
Hydrophobic surface: 441.454	Hydrophilic surface: 116.638

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01073856
CHEMSTAR-ZINC00231919