MMsINC Database Search


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

MMsINC code: MMs00637874

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17Cl2NO2/c22-18-9-10-19(23)20(12-18)26-14-16-7-4-8-17(11-16)21(25)24-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2495 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -6.58577	SlogP: 6.0352	Reactive groups: 0

Topological Properties
Globularity: 0.050709	Sterimol/B1: 3.78082	Sterimol/B2: 4.18129	Sterimol/B3: 4.3612
Sterimol/B4: 4.76349	Sterimol/L: 20.5169

Surface and Volume Properties
Accessible surface: 669.732	Positive charged surface: 305.767	Negative charged surface: 363.966	Volume: 352.375
Hydrophobic surface: 617.84	Hydrophilic surface: 51.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.