MMsINC Database Search


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MMsINC code: MMs00756667

Type: Ionized
Formula: C₁₅H₁₁ClNO₄-

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12ClNO4/c16-11-6-2-4-8-13(11)21-9-14(18)17-12-7-3-1-5-10(12)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0232 kcal/mol

Physical Properties
Molecular Weight: 304.709 g/mol	logS: -4.39583	SlogP: 1.721	Reactive groups: 0

Topological Properties
Globularity: 0.0310107	Sterimol/B1: 2.80612	Sterimol/B2: 3.47627	Sterimol/B3: 4.50415
Sterimol/B4: 5.5385	Sterimol/L: 16.2685

Surface and Volume Properties
Accessible surface: 522.663	Positive charged surface: 233.398	Negative charged surface: 289.265	Volume: 266.375
Hydrophobic surface: 404.334	Hydrophilic surface: 118.329

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:

MMs00756666
CHEMBRIDGE-ZINC03892212