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MMsINC code: MMs03335613

Type: Ionized
Formula: C₁₅H₁₀Cl₂NO₄-

SMILES:

Clc1cc(NC(=O)COc2ccc(Cl)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C15H11Cl2NO4/c16-9-1-4-11(5-2-9)22-8-14(19)18-13-7-10(17)3-6-12(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6674 kcal/mol

Physical Properties
Molecular Weight: 339.154 g/mol	logS: -5.13012	SlogP: 2.3744	Reactive groups: 0

Topological Properties
Globularity: 0.00292756	Sterimol/B1: 2.38586	Sterimol/B2: 2.38713	Sterimol/B3: 3.81273
Sterimol/B4: 6.59046	Sterimol/L: 17.8638

Surface and Volume Properties
Accessible surface: 548.474	Positive charged surface: 211.08	Negative charged surface: 337.394	Volume: 281.5
Hydrophobic surface: 425.318	Hydrophilic surface: 123.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03335612
PUBCHEM-ZINC05649550