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NCID-ZINC01628244

MMsINC code: MMs02274090

Type: Neutral
Formula: C₇H₈ClNO

SMILES:

Clc1cc(CN)c(O)cc1

InChI:

InChI=1/C7H8ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H,4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3386 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.6 g/mol	logS: -1.42214	SlogP: 1.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0883129	Sterimol/B1: 2.64151	Sterimol/B2: 2.85775	Sterimol/B3: 3.81398
Sterimol/B4: 4.70606	Sterimol/L: 9.7594

Surface and Volume Properties
Accessible surface: 331.096	Positive charged surface: 185.641	Negative charged surface: 145.455	Volume: 142.75
Hydrophobic surface: 219.931	Hydrophilic surface: 111.165

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

MMs02274091
NCID-ZINC01628244