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NCID-ZINC01559166

MMsINC code: MMs02221999

Type: Ionized
Formula: C₆H₃ClNO₃-

SMILES:

Clc1cc[n+]([O-])cc1C(=O)[O-]

InChI:

InChI=1/C6H4ClNO3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7643 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.547 g/mol	logS: -1.42417	SlogP: -0.6631	Reactive groups: 0

Topological Properties
Globularity: 0.0308476	Sterimol/B1: 2.57648	Sterimol/B2: 2.71188	Sterimol/B3: 3.42441
Sterimol/B4: 5.26714	Sterimol/L: 9.29973

Surface and Volume Properties
Accessible surface: 309.243	Positive charged surface: 80.8514	Negative charged surface: 228.392	Volume: 131.875
Hydrophobic surface: 183.455	Hydrophilic surface: 125.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02221998
NCID-ZINC01559166