MMsINC Database Search


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MMsINC code: MMs00000381

Type: Neutral
Formula: C₉H₆ClNO₂

SMILES:

Clc1c2cc([nH]c2ccc1)C(O)=O

InChI:

InChI=1/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5862 kcal/mol

Physical Properties
Molecular Weight: 195.605 g/mol	logS: -2.53139	SlogP: 2.5195	Reactive groups: 0

Topological Properties
Globularity: 1.9447e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09786	Sterimol/B3: 3.1644
Sterimol/B4: 5.94726	Sterimol/L: 11.5155

Surface and Volume Properties
Accessible surface: 359.999	Positive charged surface: 154.107	Negative charged surface: 200.081	Volume: 163.875
Hydrophobic surface: 231.503	Hydrophilic surface: 128.496

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00000382
ACDBLOCKS-ZINC01683100