MMsINC Database Search


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MMsINC code: MMs02353003

Type: Ionized
Formula: C₈H₅ClNO₃-

SMILES:

ClCC(=O)c1cccnc1C(=O)[O-]

InChI:

InChI=1/C8H6ClNO3/c9-4-6(11)5-2-1-3-10-7(5)8(12)13/h1-3H,4H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6895 kcal/mol

Physical Properties
Molecular Weight: 198.585 g/mol	logS: -1.5797	SlogP: -0.1334	Reactive groups: 1

Topological Properties
Globularity: 0.103566	Sterimol/B1: 2.8553	Sterimol/B2: 3.14977	Sterimol/B3: 3.61717
Sterimol/B4: 6.3166	Sterimol/L: 10.0991

Surface and Volume Properties
Accessible surface: 350.095	Positive charged surface: 148.785	Negative charged surface: 201.31	Volume: 160
Hydrophobic surface: 160.75	Hydrophilic surface: 189.345

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:

MMs02353002
NCID-ZINC01729899