MMsINC Database Search


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

MMsINC code: MMs00597954

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO

SMILES:

Clc1cccc(Cl)c1C1NC(=O)Cc2c1cccc2

InChI:

InChI=1/C15H11Cl2NO/c16-11-6-3-7-12(17)14(11)15-10-5-2-1-4-9(10)8-13(19)18-15/h1-7,15H,8H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.936 kcal/mol

Physical Properties
Molecular Weight: 292.165 g/mol	logS: -4.95136	SlogP: 3.85057	Reactive groups: 0

Topological Properties
Globularity: 0.230309	Sterimol/B1: 2.57525	Sterimol/B2: 3.36324	Sterimol/B3: 4.71615
Sterimol/B4: 6.81267	Sterimol/L: 11.5238

Surface and Volume Properties
Accessible surface: 442.075	Positive charged surface: 204.42	Negative charged surface: 237.655	Volume: 247.25
Hydrophobic surface: 377.398	Hydrophilic surface: 64.677

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