MMsINC Database Search


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

MMsINC code: MMs01381054

Type: Neutral
Formula: C₁₂H₁₂ClNO₃

SMILES:

Clc1ncccc1C(OC1CCCCC1=O)=O

InChI:

InChI=1/C12H12ClNO3/c13-11-8(4-3-7-14-11)12(16)17-10-6-2-1-5-9(10)15/h3-4,7,10H,1-2,5-6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8868 kcal/mol

Physical Properties
Molecular Weight: 253.685 g/mol	logS: -2.52144	SlogP: 2.4035	Reactive groups: 0

Topological Properties
Globularity: 0.0744541	Sterimol/B1: 2.43842	Sterimol/B2: 3.06049	Sterimol/B3: 3.66877
Sterimol/B4: 6.05216	Sterimol/L: 14.3046

Surface and Volume Properties
Accessible surface: 452.752	Positive charged surface: 267.198	Negative charged surface: 185.554	Volume: 223.75
Hydrophobic surface: 376.359	Hydrophilic surface: 76.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.