MMsINC Database Search


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MMsINC code: MMs00794409

Type: Ionized
Formula: C₁₈H₁₇ClNO₆-

SMILES:

Clc1cc(OC(C(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])C)ccc1

InChI:

InChI=1/C18H18ClNO6/c1-10(26-12-6-4-5-11(19)7-12)17(21)20-14-9-16(25-3)15(24-2)8-13(14)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0781 kcal/mol

Physical Properties
Molecular Weight: 378.788 g/mol	logS: -4.8238	SlogP: 2.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0474782	Sterimol/B1: 2.28342	Sterimol/B2: 4.68878	Sterimol/B3: 5.35949
Sterimol/B4: 6.77467	Sterimol/L: 18.5647

Surface and Volume Properties
Accessible surface: 632.579	Positive charged surface: 366.896	Negative charged surface: 265.683	Volume: 333.75
Hydrophobic surface: 491.644	Hydrophilic surface: 140.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00794408
CHEMBRIDGE-ZINC04828495