MMsINC Database Search


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MMsINC code: MMs02367422

Type: Neutral
Formula: C₉H₆ClNO₂

SMILES:

Clc1[nH]c2c(cccc2)c1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1607 kcal/mol

Physical Properties
Molecular Weight: 195.605 g/mol	logS: -2.68973	SlogP: 2.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0334542	Sterimol/B1: 2.44175	Sterimol/B2: 2.71058	Sterimol/B3: 3.02645
Sterimol/B4: 6.12229	Sterimol/L: 10.584

Surface and Volume Properties
Accessible surface: 367.286	Positive charged surface: 141.125	Negative charged surface: 220.597	Volume: 164.5
Hydrophobic surface: 255.286	Hydrophilic surface: 112

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

MMs02367423
NCID-ZINC01761277