MMsINC Database Search


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

MMsINC code: MMs03809119

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccc(NC(=O)c2ccc3c(cccc3)c2O)cc1

InChI:

InChI=1/C17H12ClNO2/c18-12-6-8-13(9-7-12)19-17(21)15-10-5-11-3-1-2-4-14(11)16(15)20/h1-10,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0361 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.60509	SlogP: 4.4511	Reactive groups: 0

Topological Properties
Globularity: 0.010737	Sterimol/B1: 2.54842	Sterimol/B2: 2.6806	Sterimol/B3: 4.06288
Sterimol/B4: 4.26014	Sterimol/L: 17.6507

Surface and Volume Properties
Accessible surface: 520.007	Positive charged surface: 242.379	Negative charged surface: 266.557	Volume: 269.375
Hydrophobic surface: 452.876	Hydrophilic surface: 67.131

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.