MMsINC Database Search


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MMsINC code: MMs02403495

Type: Neutral
Formula: C₁₈H₂₇Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OCCCC)=O

InChI:

InChI=1/C18H27Cl2NO2/c1-2-3-15-23-18(22)6-4-5-16-7-9-17(10-8-16)21(13-11-19)14-12-20/h7-10H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0485 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -4.72739	SlogP: 4.63657	Reactive groups: 1

Topological Properties
Globularity: 0.0401805	Sterimol/B1: 3.53376	Sterimol/B2: 4.45635	Sterimol/B3: 4.94836
Sterimol/B4: 5.80206	Sterimol/L: 21.3238

Surface and Volume Properties
Accessible surface: 685.684	Positive charged surface: 417.67	Negative charged surface: 268.015	Volume: 356.875
Hydrophobic surface: 467.937	Hydrophilic surface: 217.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.