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ASINEX-ZINC00532501

MMsINC code: MMs00138342

Type: Ionized
Formula: C₉H₄ClO₃-

SMILES:

Clc1cc2cc(oc2cc1)C(=O)[O-]

InChI:

InChI=1/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 195.581 g/mol	logS: -3.94727	SlogP: 1.4497	Reactive groups: 0

Topological Properties
Globularity: 1.20536e-08	Sterimol/B1: 2.0973	Sterimol/B2: 2.0974	Sterimol/B3: 3.26206
Sterimol/B4: 4.72341	Sterimol/L: 11.9861

Surface and Volume Properties
Accessible surface: 353.297	Positive charged surface: 117.345	Negative charged surface: 230.141	Volume: 158
Hydrophobic surface: 248.153	Hydrophilic surface: 105.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00138341
ASINEX-ZINC00532501