MMsINC Database Search


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MMsINC code: MMs02269105

Type: Neutral
Formula: C₁₈H₁₆Cl₃NO₅

SMILES:

Clc1cc(Cl)ccc1OCCOC(=O)C(OC(=O)Nc1cc(Cl)ccc1)C

InChI:

InChI=1/C18H16Cl3NO5/c1-11(27-18(24)22-14-4-2-3-12(19)9-14)17(23)26-8-7-25-16-6-5-13(20)10-15(16)21/h2-6,9-11H,7-8H2,1H3,(H,22,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0183 kcal/mol

Physical Properties
Molecular Weight: 432.687 g/mol	logS: -6.44676	SlogP: 5.206	Reactive groups: 0

Topological Properties
Globularity: 0.0298384	Sterimol/B1: 2.12262	Sterimol/B2: 2.69476	Sterimol/B3: 5.37828
Sterimol/B4: 7.73991	Sterimol/L: 21.4165

Surface and Volume Properties
Accessible surface: 703.773	Positive charged surface: 326.014	Negative charged surface: 377.76	Volume: 359.125
Hydrophobic surface: 592.93	Hydrophilic surface: 110.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.