MMsINC Database Search


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MMsINC code: MMs02363572

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₄-

SMILES:

Clc1cc(OC)c(NC(=O)Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H13ClN2O4/c1-22-13-8-10(16)4-7-12(13)18-15(21)17-11-5-2-9(3-6-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5794 kcal/mol

Physical Properties
Molecular Weight: 319.724 g/mol	logS: -4.26657	SlogP: 2.3561	Reactive groups: 0

Topological Properties
Globularity: 0.00269899	Sterimol/B1: 2.38825	Sterimol/B2: 2.39019	Sterimol/B3: 2.49511
Sterimol/B4: 7.5926	Sterimol/L: 17.9932

Surface and Volume Properties
Accessible surface: 540.531	Positive charged surface: 274.215	Negative charged surface: 266.316	Volume: 279.5
Hydrophobic surface: 393.675	Hydrophilic surface: 146.856

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02363571
NCID-ZINC01753841