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NCID-ZINC01646628

MMsINC code: MMs02287259

Type: Ionized
Formula: C₈H₃ClNO₂-

SMILES:

Clc1cc(ccc1C(=O)[O-])C#N

InChI:

InChI=1/C8H4ClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6266 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.57 g/mol	logS: -2.69995	SlogP: 0.575184	Reactive groups: 0

Topological Properties
Globularity: 0.0224253	Sterimol/B1: 2.44888	Sterimol/B2: 2.65338	Sterimol/B3: 2.68255
Sterimol/B4: 5.97429	Sterimol/L: 11.2702

Surface and Volume Properties
Accessible surface: 338.066	Positive charged surface: 108.513	Negative charged surface: 229.553	Volume: 149.875
Hydrophobic surface: 177.023	Hydrophilic surface: 161.043

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:

MMs02287258
NCID-ZINC01646628