MMsINC Database Search


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

MMsINC code: MMs00548168

Type: Neutral
Formula: C₁₀H₁₀ClNO₂

SMILES:

Clc1ccc(OCC(O)CC#N)cc1

InChI:

InChI=1/C10H10ClNO2/c11-8-1-3-10(4-2-8)14-7-9(13)5-6-12/h1-4,9,13H,5,7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7898 kcal/mol

Physical Properties
Molecular Weight: 211.648 g/mol	logS: -2.2263	SlogP: 1.99338	Reactive groups: 0

Topological Properties
Globularity: 0.0405507	Sterimol/B1: 2.34322	Sterimol/B2: 2.53413	Sterimol/B3: 3.33741
Sterimol/B4: 5.22539	Sterimol/L: 15.3892

Surface and Volume Properties
Accessible surface: 422.945	Positive charged surface: 216.396	Negative charged surface: 206.549	Volume: 193.125
Hydrophobic surface: 297.497	Hydrophilic surface: 125.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.