MMsINC Database Search


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MMsINC code: MMs01402124

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₅

SMILES:

Clc1cc(cc(Cl)c1)C(OCC(=O)NC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C17H13Cl2NO5/c1-24-14-5-3-2-4-13(14)16(22)20-15(21)9-25-17(23)10-6-11(18)8-12(19)7-10/h2-8H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2892 kcal/mol

Physical Properties
Molecular Weight: 382.199 g/mol	logS: -5.61335	SlogP: 3.1154	Reactive groups: 0

Topological Properties
Globularity: 0.00327969	Sterimol/B1: 2.37454	Sterimol/B2: 2.37836	Sterimol/B3: 2.90709
Sterimol/B4: 7.46541	Sterimol/L: 19.5415

Surface and Volume Properties
Accessible surface: 626.458	Positive charged surface: 309.292	Negative charged surface: 317.166	Volume: 321.125
Hydrophobic surface: 512.579	Hydrophilic surface: 113.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.