MMsINC Database Search


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MMsINC code: MMs01310333

Type: Ionized
Formula: C₁₇H₁₁ClNO₄-

SMILES:

Clc1cc\2c(NC(=O)/C/2=C\c2ccccc2OCC(=O)[O-])cc1

InChI:

InChI=1/C17H12ClNO4/c18-11-5-6-14-12(8-11)13(17(22)19-14)7-10-3-1-2-4-15(10)23-9-16(20)21/h1-8H,9H2,(H,19,22)(H,20,21)/p-1/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.876 kcal/mol

Physical Properties
Molecular Weight: 328.731 g/mol	logS: -5.03364	SlogP: 1.9614	Reactive groups: 0

Topological Properties
Globularity: 0.0301848	Sterimol/B1: 2.30314	Sterimol/B2: 2.49109	Sterimol/B3: 3.27005
Sterimol/B4: 8.97982	Sterimol/L: 14.0228

Surface and Volume Properties
Accessible surface: 531.838	Positive charged surface: 246.226	Negative charged surface: 285.612	Volume: 284.875
Hydrophobic surface: 372.944	Hydrophilic surface: 158.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01310332
ENAMINE-ZINC03216420