MMsINC Database Search


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MMsINC code: MMs01782678

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(NC(OC)=O)cc1OC

InChI:

InChI=1/C22H24N2O6/c1-26-18-9-13-6-7-23-17(15(13)11-20(18)28-3)8-14-10-19(27-2)21(29-4)12-16(14)24-22(25)30-5/h6-7,9-12H,8H2,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.063 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.4409	SlogP: 4.03827	Reactive groups: 0

Topological Properties
Globularity: 0.115805	Sterimol/B1: 2.35153	Sterimol/B2: 4.26812	Sterimol/B3: 5.84552
Sterimol/B4: 8.36202	Sterimol/L: 16.2959

Surface and Volume Properties
Accessible surface: 662.278	Positive charged surface: 544.939	Negative charged surface: 108.235	Volume: 387.25
Hydrophobic surface: 585.543	Hydrophilic surface: 76.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.