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MMsINC code: MMs02331924

Type: Neutral
Formula: C₁₈H₁₈Cl₃NO₂

SMILES:

Clc1ccc(cc1)C(C(O)=O)c1ccc(N(CCCl)CCCl)cc1

InChI:

InChI=1/C18H18Cl3NO2/c19-9-11-22(12-10-20)16-7-3-14(4-8-16)17(18(23)24)13-1-5-15(21)6-2-13/h1-8,17H,9-12H2,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.158 kcal/mol

Physical Properties
Molecular Weight: 386.706 g/mol	logS: -5.25047	SlogP: 4.8405	Reactive groups: 1

Topological Properties
Globularity: 0.164545	Sterimol/B1: 2.46207	Sterimol/B2: 4.79064	Sterimol/B3: 6.15109
Sterimol/B4: 6.90162	Sterimol/L: 14.9403

Surface and Volume Properties
Accessible surface: 619.957	Positive charged surface: 274.478	Negative charged surface: 345.48	Volume: 341.75
Hydrophobic surface: 384.476	Hydrophilic surface: 235.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02331925
NCID-ZINC01702654