MMsINC Database Search


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MMsINC code: MMs00833689

Type: Ionized
Formula: C₁₀H₅ClNO₃-

SMILES:

Clc1cc2c(NC=C(C(=O)[O-])C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2933 kcal/mol

Physical Properties
Molecular Weight: 222.607 g/mol	logS: -2.90783	SlogP: 0.582	Reactive groups: 1

Topological Properties
Globularity: 0.0135369	Sterimol/B1: 2.65907	Sterimol/B2: 2.75613	Sterimol/B3: 3.46097
Sterimol/B4: 4.59523	Sterimol/L: 12.3304

Surface and Volume Properties
Accessible surface: 382.623	Positive charged surface: 139.242	Negative charged surface: 243.381	Volume: 179.625
Hydrophobic surface: 227.494	Hydrophilic surface: 155.129

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:

MMs00833688
CHEMDIV-ZINC00117338