MMsINC Database Search


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MMsINC code: MMs01618312

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CN(C(=O)c1cc(OC)cc(OC)c1)C

InChI:

InChI=1/C17H17Cl2NO3/c1-20(10-11-4-5-13(18)8-16(11)19)17(21)12-6-14(22-2)9-15(7-12)23-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5853 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -4.76226	SlogP: 4.5492	Reactive groups: 0

Topological Properties
Globularity: 0.100531	Sterimol/B1: 2.4494	Sterimol/B2: 4.32934	Sterimol/B3: 5.08067
Sterimol/B4: 6.6828	Sterimol/L: 16.1564

Surface and Volume Properties
Accessible surface: 573.21	Positive charged surface: 342.372	Negative charged surface: 230.838	Volume: 314.125
Hydrophobic surface: 516.857	Hydrophilic surface: 56.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.