MMsINC Database Search


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MMsINC code: MMs00396505

Type: Ionized
Formula: C₁₂H₇ClNO₄-

SMILES:

Clc1cc(NC(=O)c2occc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C12H8ClNO4/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2342 kcal/mol

Physical Properties
Molecular Weight: 264.644 g/mol	logS: -4.07058	SlogP: 1.5488	Reactive groups: 0

Topological Properties
Globularity: 1.7303e-08	Sterimol/B1: 2.09746	Sterimol/B2: 2.0978	Sterimol/B3: 4.9185
Sterimol/B4: 5.34365	Sterimol/L: 13.886

Surface and Volume Properties
Accessible surface: 436.911	Positive charged surface: 166.23	Negative charged surface: 270.681	Volume: 219.5
Hydrophobic surface: 321.303	Hydrophilic surface: 115.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00396504
ASINEX-ZINC04892722