MMsINC Database Search


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MMsINC code: MMs01450363

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NCCOC

InChI:

InChI=1/C11H12Cl3NO3/c1-17-3-2-15-11(16)6-18-10-5-8(13)7(12)4-9(10)14/h4-5H,2-3,6H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5311 kcal/mol

Physical Properties
Molecular Weight: 312.58 g/mol	logS: -3.95334	SlogP: 2.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0196904	Sterimol/B1: 2.3423	Sterimol/B2: 3.38742	Sterimol/B3: 3.90682
Sterimol/B4: 6.33406	Sterimol/L: 16.9728

Surface and Volume Properties
Accessible surface: 535.738	Positive charged surface: 283.676	Negative charged surface: 252.062	Volume: 254.25
Hydrophobic surface: 474.619	Hydrophilic surface: 61.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.