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NCID-ZINC01565893

MMsINC code: MMs02227340

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cc(nc(C)c1C)C(O)=O

InChI:

InChI=1/C8H8ClNO2/c1-4-5(2)10-7(8(11)12)3-6(4)9/h3H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3022 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.45721	SlogP: 2.05004	Reactive groups: 0

Topological Properties
Globularity: 0.0285213	Sterimol/B1: 2.51214	Sterimol/B2: 2.51658	Sterimol/B3: 4.64014
Sterimol/B4: 4.90132	Sterimol/L: 10.44

Surface and Volume Properties
Accessible surface: 355.51	Positive charged surface: 179.213	Negative charged surface: 176.298	Volume: 162.25
Hydrophobic surface: 238.579	Hydrophilic surface: 116.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02227341
NCID-ZINC01565893