MMsINC Database Search


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MMsINC code: MMs00229611

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1cc2nccc(Nc3cc(OC)c(OC)cc3C(=O)[O-])c2cc1

InChI:

InChI=1/C18H15ClN2O4/c1-24-16-8-12(18(22)23)15(9-17(16)25-2)21-13-5-6-20-14-7-10(19)3-4-11(13)14/h3-9H,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1282 kcal/mol

Physical Properties
Molecular Weight: 357.773 g/mol	logS: -4.65864	SlogP: 3.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0490239	Sterimol/B1: 3.22127	Sterimol/B2: 3.50936	Sterimol/B3: 4.6391
Sterimol/B4: 6.6277	Sterimol/L: 17.4948

Surface and Volume Properties
Accessible surface: 576.453	Positive charged surface: 343.529	Negative charged surface: 227.392	Volume: 313.75
Hydrophobic surface: 466.343	Hydrophilic surface: 110.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00229610
ASINEX-ZINC01156891