MMsINC Database Search


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MMsINC code: MMs01073856

Type: Ionized
Formula: C₁₆H₁₃ClNO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7113 kcal/mol

Physical Properties
Molecular Weight: 334.735 g/mol	logS: -4.41977	SlogP: 1.973	Reactive groups: 0

Topological Properties
Globularity: 0.0336284	Sterimol/B1: 2.20142	Sterimol/B2: 2.81661	Sterimol/B3: 3.39207
Sterimol/B4: 8.83319	Sterimol/L: 15.6929

Surface and Volume Properties
Accessible surface: 534.721	Positive charged surface: 300.029	Negative charged surface: 234.691	Volume: 289.625
Hydrophobic surface: 437.193	Hydrophilic surface: 97.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01073855
CHEMSTAR-ZINC00231919