MMsINC Database Search


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MMsINC code: MMs00000654

Type: Ionized
Formula: C₁₀H₅ClNO₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2C=O)cc1

InChI:

InChI=1/C10H6ClNO3/c11-5-1-2-8-6(3-5)7(4-13)9(12-8)10(14)15/h1-4,12H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7333 kcal/mol

Physical Properties
Molecular Weight: 222.607 g/mol	logS: -2.79795	SlogP: 0.9973	Reactive groups: 1

Topological Properties
Globularity: 0.0133749	Sterimol/B1: 2.42852	Sterimol/B2: 2.60681	Sterimol/B3: 3.40771
Sterimol/B4: 4.94121	Sterimol/L: 11.8645

Surface and Volume Properties
Accessible surface: 382.008	Positive charged surface: 139.425	Negative charged surface: 236.772	Volume: 179.625
Hydrophobic surface: 218.188	Hydrophilic surface: 163.82

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:

MMs00000653
ACDBLOCKS-ZINC02534069