MMsINC Database Search


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MMsINC code: MMs00742408

Type: Neutral
Formula: C₁₄H₁₈Cl₃NO

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCCN1CCCCC1

InChI:

InChI=1/C14H18Cl3NO/c15-11-9-12(16)14(13(17)10-11)19-8-4-7-18-5-2-1-3-6-18/h9-10H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7828 kcal/mol

Physical Properties
Molecular Weight: 322.663 g/mol	logS: -4.49194	SlogP: 4.9016	Reactive groups: 0

Topological Properties
Globularity: 0.0453098	Sterimol/B1: 3.2048	Sterimol/B2: 3.32711	Sterimol/B3: 3.70292
Sterimol/B4: 5.76227	Sterimol/L: 17.645

Surface and Volume Properties
Accessible surface: 549.203	Positive charged surface: 296.698	Negative charged surface: 252.505	Volume: 287.375
Hydrophobic surface: 542.426	Hydrophilic surface: 6.7769999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00742409
CHEMBRIDGE-ZINC02933109