MMsINC Database Search


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MMsINC code: MMs00774286

Type: Ionized
Formula: C₁₅H₁₁ClNO₄-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C15H12ClNO4/c16-10-6-7-13(12(8-10)15(19)20)17-14(18)9-21-11-4-2-1-3-5-11/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)=45.113 kcal/mol

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

Topological Properties
Globularity: 0.0029617	Sterimol/B1: 2.38606	Sterimol/B2: 2.38631	Sterimol/B3: 4.5326
Sterimol/B4: 4.71438	Sterimol/L: 17.8275

Surface and Volume Properties
Accessible surface: 528.921	Positive charged surface: 234.383	Negative charged surface: 294.538	Volume: 267.25
Hydrophobic surface: 406.529	Hydrophilic surface: 122.392

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:

MMs00774285
CHEMBRIDGE-ZINC04649218