MMsINC Database Search


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MMsINC code: MMs03245318

Type: Ionized
Formula: C₂₁H₁₅ClNO₃-

SMILES:

Clc1ccccc1COc1ccccc1\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H16ClNO3/c22-19-7-3-1-6-17(19)14-26-20-8-4-2-5-16(20)13-23-18-11-9-15(10-12-18)21(24)25/h1-13H,14H2,(H,24,25)/p-1/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6776 kcal/mol

Physical Properties
Molecular Weight: 364.808 g/mol	logS: -6.09204	SlogP: 4.2995	Reactive groups: 0

Topological Properties
Globularity: 0.0568614	Sterimol/B1: 3.34387	Sterimol/B2: 3.63517	Sterimol/B3: 3.64126
Sterimol/B4: 10.9195	Sterimol/L: 16.6059

Surface and Volume Properties
Accessible surface: 627.416	Positive charged surface: 290.676	Negative charged surface: 336.74	Volume: 343.25
Hydrophobic surface: 525.332	Hydrophilic surface: 102.084

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

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Parent related molecule:

MMs03245317
PUBCHEM-ZINC05344659