MMsINC Database Search


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MMsINC code: MMs01402029

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)Nc1cc(OC)cc(OC)c1)=O

InChI:

InChI=1/C17H15Cl2NO5/c1-23-11-6-10(7-12(8-11)24-2)20-15(21)9-25-17(22)16-13(18)4-3-5-14(16)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3793 kcal/mol

Physical Properties
Molecular Weight: 384.215 g/mol	logS: -5.33238	SlogP: 3.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0421722	Sterimol/B1: 2.5702	Sterimol/B2: 4.27602	Sterimol/B3: 4.49582
Sterimol/B4: 7.24621	Sterimol/L: 18.5836

Surface and Volume Properties
Accessible surface: 632.353	Positive charged surface: 355.22	Negative charged surface: 277.133	Volume: 325.5
Hydrophobic surface: 533.282	Hydrophilic surface: 99.071

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.