MMsINC Database Search


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MMsINC code: MMs00111483

Type: Ionized
Formula: C₁₁H₇ClNO₄-

SMILES:

Clc1cc(N2C(=O)CCC2=O)ccc1C(=O)[O-]

InChI:

InChI=1/C11H8ClNO4/c12-8-5-6(1-2-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2117 kcal/mol

Physical Properties
Molecular Weight: 252.633 g/mol	logS: -2.74511	SlogP: 0.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0243835	Sterimol/B1: 2.58612	Sterimol/B2: 2.67421	Sterimol/B3: 2.81783
Sterimol/B4: 5.94997	Sterimol/L: 12.5612

Surface and Volume Properties
Accessible surface: 416.708	Positive charged surface: 169.461	Negative charged surface: 247.247	Volume: 204.5
Hydrophobic surface: 256.485	Hydrophilic surface: 160.223

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:

MMs00111482
ASINEX-ZINC00293746