MMsINC Database Search


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MMsINC code: MMs00626355

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₂

SMILES:

Clc1cc(cc(OC)c1OC)CNc1cc(Cl)c(cc1)C

InChI:

InChI=1/C16H17Cl2NO2/c1-10-4-5-12(8-13(10)17)19-9-11-6-14(18)16(21-3)15(7-11)20-2/h4-8,19H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7336 kcal/mol

Physical Properties
Molecular Weight: 326.223 g/mol	logS: -4.67905	SlogP: 5.19752	Reactive groups: 0

Topological Properties
Globularity: 0.059032	Sterimol/B1: 4.02001	Sterimol/B2: 4.5937	Sterimol/B3: 5.14649
Sterimol/B4: 5.51324	Sterimol/L: 17.3024

Surface and Volume Properties
Accessible surface: 571.982	Positive charged surface: 341.728	Negative charged surface: 230.254	Volume: 297.375
Hydrophobic surface: 539.584	Hydrophilic surface: 32.398

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

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Ions/Tautomers related molecules: no related molecules available.