MMsINC Database Search


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

MMsINC code: MMs00584918

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1cc(C(=O)Nc2c3c(ccc2)cccc3)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6984 kcal/mol

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

Topological Properties
Globularity: 0.0203856	Sterimol/B1: 2.5626	Sterimol/B2: 3.38934	Sterimol/B3: 3.64148
Sterimol/B4: 6.79304	Sterimol/L: 14.7603

Surface and Volume Properties
Accessible surface: 511.814	Positive charged surface: 232.854	Negative charged surface: 267.889	Volume: 269.75
Hydrophobic surface: 443.32	Hydrophilic surface: 68.494

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.