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ASINEX-ZINC00532501

MMsINC code: MMs00138341

Type: Neutral
Formula: C₉H₅ClO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5408 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.589 g/mol	logS: -3.68682	SlogP: 2.7844	Reactive groups: 0

Topological Properties
Globularity: 1.40575e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09836	Sterimol/B3: 3.16837
Sterimol/B4: 4.73137	Sterimol/L: 12.622

Surface and Volume Properties
Accessible surface: 362.072	Positive charged surface: 154.608	Negative charged surface: 201.653	Volume: 161.25
Hydrophobic surface: 248.283	Hydrophilic surface: 113.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00138342
ASINEX-ZINC00532501