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MMsINC code: MMs03569551

Type: Neutral
Formula: C₁₂H₁₄Cl₃NO

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCCNCC=C

InChI:

InChI=1/C12H14Cl3NO/c1-2-4-16-5-3-6-17-12-10(14)7-9(13)8-11(12)15/h2,7-8,16H,1,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6168 kcal/mol

Physical Properties
Molecular Weight: 294.609 g/mol	logS: -4.10307	SlogP: 4.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0314144	Sterimol/B1: 2.93633	Sterimol/B2: 2.97417	Sterimol/B3: 4.18166
Sterimol/B4: 5.30786	Sterimol/L: 18.1402

Surface and Volume Properties
Accessible surface: 530.84	Positive charged surface: 248.279	Negative charged surface: 282.56	Volume: 259.5
Hydrophobic surface: 447.35	Hydrophilic surface: 83.49

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03569552
PUBCHEM-ZINC06158473