MMsINC Database Search


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MMsINC code: MMs00666899

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C17H17Cl2NO4/c1-4-24-16-12(18)7-10(8-13(16)19)17(21)20-14-9-11(22-2)5-6-15(14)23-3/h5-9H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.112 kcal/mol

Physical Properties
Molecular Weight: 370.232 g/mol	logS: -5.3018	SlogP: 4.6616	Reactive groups: 0

Topological Properties
Globularity: 0.0188299	Sterimol/B1: 2.68997	Sterimol/B2: 3.80222	Sterimol/B3: 5.19068
Sterimol/B4: 5.83289	Sterimol/L: 18.0353

Surface and Volume Properties
Accessible surface: 614.443	Positive charged surface: 370.426	Negative charged surface: 244.017	Volume: 326
Hydrophobic surface: 532.907	Hydrophilic surface: 81.536

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.