MMsINC Database Search


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

MMsINC code: MMs02616384

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccccc1CC(N)CC(O)=O

InChI:

InChI=1/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4168 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.72332	SlogP: 1.68447	Reactive groups: 0

Topological Properties
Globularity: 0.0978875	Sterimol/B1: 2.51185	Sterimol/B2: 3.12337	Sterimol/B3: 3.69468
Sterimol/B4: 5.81404	Sterimol/L: 13.0834

Surface and Volume Properties
Accessible surface: 399.965	Positive charged surface: 214.549	Negative charged surface: 185.416	Volume: 193.25
Hydrophobic surface: 275.847	Hydrophilic surface: 124.118

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.