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ASINEX-ZINC00332946

MMsINC code: MMs00119875

Type: Ionized
Formula: C₆H₃ClNO₂-

SMILES:

Clc1cc(ncc1)C(=O)[O-]

InChI:

InChI=1/C6H4ClNO2/c7-4-1-2-8-5(3-4)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)=37.1699 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.548 g/mol	logS: -1.2438	SlogP: 0.0985	Reactive groups: 0

Topological Properties
Globularity: 2.35068e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09758	Sterimol/B3: 3.61833
Sterimol/B4: 4.72816	Sterimol/L: 9.30635

Surface and Volume Properties
Accessible surface: 298.625	Positive charged surface: 116.464	Negative charged surface: 182.161	Volume: 125.25
Hydrophobic surface: 194.405	Hydrophilic surface: 104.22

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:

MMs00119874
ASINEX-ZINC00332946