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PUBCHEM-ZINC06481826

MMsINC code: MMs03758184

Type: Neutral
Formula: C₈H₉ClFN

SMILES:

Clc1cc(cc(F)c1)CNC

InChI:

InChI=1/C8H9ClFN/c1-11-5-6-2-7(9)4-8(10)3-6/h2-4,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7109 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.618 g/mol	logS: -2.15465	SlogP: 2.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0634019	Sterimol/B1: 2.43076	Sterimol/B2: 3.09615	Sterimol/B3: 3.88713
Sterimol/B4: 4.71972	Sterimol/L: 10.9594

Surface and Volume Properties
Accessible surface: 359.189	Positive charged surface: 201.013	Negative charged surface: 158.176	Volume: 158.875
Hydrophobic surface: 330.164	Hydrophilic surface: 29.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03758185
PUBCHEM-ZINC06481826