MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03220072

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(ccc1O)C(=O)NC(C)C

InChI:

InChI=1/C10H12ClNO2/c1-6(2)12-10(14)7-3-4-9(13)8(11)5-7/h3-6,13H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8625 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.55777	SlogP: 2.1838	Reactive groups: 0

Topological Properties
Globularity: 0.0596961	Sterimol/B1: 2.45736	Sterimol/B2: 3.92639	Sterimol/B3: 4.01256
Sterimol/B4: 4.92434	Sterimol/L: 12.9164

Surface and Volume Properties
Accessible surface: 420.631	Positive charged surface: 226.491	Negative charged surface: 194.139	Volume: 194.75
Hydrophobic surface: 297.231	Hydrophilic surface: 123.4

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.