MMsINC Database Search


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MMsINC code: MMs00279038

Type: Ionized
Formula: C₂₁H₁₁Cl₂N₂O₂-

SMILES:

Clc1ccc(cc1)-c1nc2cc(ccc2nc1-c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C21H12Cl2N2O2/c22-15-6-1-12(2-7-15)19-20(13-3-8-16(23)9-4-13)25-18-11-14(21(26)27)5-10-17(18)24-19/h1-11H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.387 kcal/mol

Physical Properties
Molecular Weight: 394.237 g/mol	logS: -7.17287	SlogP: 4.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0709632	Sterimol/B1: 2.84339	Sterimol/B2: 3.25047	Sterimol/B3: 4.19165
Sterimol/B4: 9.16245	Sterimol/L: 16.2917

Surface and Volume Properties
Accessible surface: 616.406	Positive charged surface: 243.58	Negative charged surface: 369.719	Volume: 340.125
Hydrophobic surface: 492.653	Hydrophilic surface: 123.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00279037
ASINEX-ZINC02839613