MMsINC Database Search


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

MMsINC code: MMs00615561

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C16H15Cl2NO/c1-11(13-7-8-14(17)15(18)10-13)19-16(20)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5558 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -5.15617	SlogP: 4.50877	Reactive groups: 0

Topological Properties
Globularity: 0.0946438	Sterimol/B1: 1.969	Sterimol/B2: 3.31673	Sterimol/B3: 5.47701
Sterimol/B4: 6.04087	Sterimol/L: 17.1682

Surface and Volume Properties
Accessible surface: 552.164	Positive charged surface: 259.349	Negative charged surface: 292.815	Volume: 283.375
Hydrophobic surface: 502.047	Hydrophilic surface: 50.117

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.