MMsINC Database Search


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MMsINC code: MMs02100603

Type: Neutral
Formula: C₁₇H₁₄Cl₃NO₄

SMILES:

Clc1cc(Cl)c(OCC(OCC)=O)cc1NC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl3NO4/c1-2-24-16(22)9-25-15-8-14(12(19)7-13(15)20)21-17(23)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3775 kcal/mol

Physical Properties
Molecular Weight: 402.661 g/mol	logS: -6.3435	SlogP: 4.841	Reactive groups: 1

Topological Properties
Globularity: 0.0172443	Sterimol/B1: 2.48009	Sterimol/B2: 2.91432	Sterimol/B3: 2.96982
Sterimol/B4: 9.86351	Sterimol/L: 17.3705

Surface and Volume Properties
Accessible surface: 647.857	Positive charged surface: 288.743	Negative charged surface: 359.114	Volume: 331.875
Hydrophobic surface: 549.806	Hydrophilic surface: 98.051

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.