MMsINC Database Search


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MMsINC code: MMs00663283

Type: Neutral
Formula: C₁₆H₁₈Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H18Cl3NO2/c17-12-8-14(19)15(9-13(12)18)22-10-16(21)20-7-6-11-4-2-1-3-5-11/h4,8-9H,1-3,5-7,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6543 kcal/mol

Physical Properties
Molecular Weight: 362.684 g/mol	logS: -5.77805	SlogP: 5.0323	Reactive groups: 0

Topological Properties
Globularity: 0.0345043	Sterimol/B1: 3.2937	Sterimol/B2: 3.58422	Sterimol/B3: 4.04048
Sterimol/B4: 6.01222	Sterimol/L: 20.0268

Surface and Volume Properties
Accessible surface: 613.499	Positive charged surface: 320.093	Negative charged surface: 293.406	Volume: 317.5
Hydrophobic surface: 543.772	Hydrophilic surface: 69.727

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.