MMsINC Database Search


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MMsINC code: MMs03291665

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO

SMILES:

Clc1ccccc1/C(=N/CCCC)/c1cc(Cl)ccc1O

InChI:

InChI=1/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1017 kcal/mol

Physical Properties
Molecular Weight: 322.235 g/mol	logS: -5.70329	SlogP: 5.3365	Reactive groups: 0

Topological Properties
Globularity: 0.0988817	Sterimol/B1: 3.77473	Sterimol/B2: 4.03199	Sterimol/B3: 4.18239
Sterimol/B4: 7.66984	Sterimol/L: 14.4515

Surface and Volume Properties
Accessible surface: 540.123	Positive charged surface: 279.471	Negative charged surface: 260.652	Volume: 300.875
Hydrophobic surface: 479.962	Hydrophilic surface: 60.161

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.