MMsINC Database Search


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MMsINC code: MMs02595206

Type: Ionized
Formula: C₁₅H₁₁Cl₂N₂O₃-

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2C)C(=O)[O-])ccc1Cl

InChI:

InChI=1/C15H12Cl2N2O3/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-10-4-5-11(16)12(17)7-10/h2-7H,1H3,(H,20,21)(H2,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.366 kcal/mol

Physical Properties
Molecular Weight: 338.17 g/mol	logS: -5.11095	SlogP: 3.30932	Reactive groups: 0

Topological Properties
Globularity: 0.00640152	Sterimol/B1: 2.10647	Sterimol/B2: 2.38658	Sterimol/B3: 2.71733
Sterimol/B4: 8.30677	Sterimol/L: 16.6598

Surface and Volume Properties
Accessible surface: 548.304	Positive charged surface: 214.267	Negative charged surface: 334.037	Volume: 284
Hydrophobic surface: 408.673	Hydrophilic surface: 139.631

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

MMs02595205
OTAVA-ZINC05375242