MMsINC Database Search


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MMsINC code: MMs00652401

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅

SMILES:

Clc1cc(NC(=O)Nc2cc(OC)c(OC)cc2C(OC)=O)ccc1

InChI:

InChI=1/C17H17ClN2O5/c1-23-14-8-12(16(21)25-3)13(9-15(14)24-2)20-17(22)19-11-6-4-5-10(18)7-11/h4-9H,1-3H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2516 kcal/mol

Physical Properties
Molecular Weight: 364.785 g/mol	logS: -4.46883	SlogP: 3.7878	Reactive groups: 0

Topological Properties
Globularity: 0.0515437	Sterimol/B1: 3.51422	Sterimol/B2: 3.92901	Sterimol/B3: 4.92023
Sterimol/B4: 7.75356	Sterimol/L: 17.3329

Surface and Volume Properties
Accessible surface: 616.25	Positive charged surface: 422.549	Negative charged surface: 193.702	Volume: 322.125
Hydrophobic surface: 524.337	Hydrophilic surface: 91.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.