MMsINC Database Search


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MMsINC code: MMs00052541

Type: Neutral
Formula: C₈H₁₀ClNO

SMILES:

Clc1ccccc1C(O)CN

InChI:

InChI=1/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1325 kcal/mol

Physical Properties
Molecular Weight: 171.627 g/mol	logS: -1.58155	SlogP: 1.4276	Reactive groups: 0

Topological Properties
Globularity: 0.0876625	Sterimol/B1: 2.41429	Sterimol/B2: 2.54257	Sterimol/B3: 3.223
Sterimol/B4: 5.92043	Sterimol/L: 10.9523

Surface and Volume Properties
Accessible surface: 347.427	Positive charged surface: 188.015	Negative charged surface: 159.412	Volume: 160.25
Hydrophobic surface: 247.534	Hydrophilic surface: 99.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.