MMsINC Database Search


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

MMsINC code: MMs00139964

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂

SMILES:

Clc1ncccc1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C14H11ClN2O2/c1-9(18)10-4-2-5-11(8-10)17-14(19)12-6-3-7-16-13(12)15/h2-8H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6903 kcal/mol

Physical Properties
Molecular Weight: 274.707 g/mol	logS: -3.45455	SlogP: 3.1899	Reactive groups: 0

Topological Properties
Globularity: 0.0210964	Sterimol/B1: 2.32711	Sterimol/B2: 3.59759	Sterimol/B3: 3.61681
Sterimol/B4: 5.8965	Sterimol/L: 15.1814

Surface and Volume Properties
Accessible surface: 479.252	Positive charged surface: 247.914	Negative charged surface: 231.337	Volume: 246.375
Hydrophobic surface: 387.7	Hydrophilic surface: 91.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.