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MMsINC code: MMs00719337

Type: Neutral
Formula: C₁₃H₁₈Cl₃NO

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCCNC(CC)C

InChI:

InChI=1/C13H18Cl3NO/c1-3-9(2)17-5-4-6-18-13-11(15)7-10(14)8-12(13)16/h7-9,17H,3-6H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.458 kcal/mol

Physical Properties
Molecular Weight: 310.652 g/mol	logS: -4.46303	SlogP: 4.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0360958	Sterimol/B1: 3.07515	Sterimol/B2: 3.16257	Sterimol/B3: 3.20963
Sterimol/B4: 6.26926	Sterimol/L: 17.0562

Surface and Volume Properties
Accessible surface: 552.696	Positive charged surface: 274.625	Negative charged surface: 278.071	Volume: 283
Hydrophobic surface: 497.801	Hydrophilic surface: 54.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00719338
CHEMBRIDGE-ZINC02822525