MMsINC Database Search


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MMsINC code: MMs03902523

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C)c1cc(OC)ccc1\C=C/C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O

InChI:

InChI=1/C22H24N2O6/c1-24(2)22(27)16-5-9-17(10-6-16)23-20(25)14-30-21(26)12-8-15-7-11-18(28-3)13-19(15)29-4/h5-13H,14H2,1-4H3,(H,23,25)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.982 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.40976	SlogP: 2.6007	Reactive groups: 0

Topological Properties
Globularity: 0.0249948	Sterimol/B1: 3.54696	Sterimol/B2: 3.78855	Sterimol/B3: 4.77257
Sterimol/B4: 6.17086	Sterimol/L: 21.5407

Surface and Volume Properties
Accessible surface: 726.478	Positive charged surface: 540.297	Negative charged surface: 186.181	Volume: 387.875
Hydrophobic surface: 606.119	Hydrophilic surface: 120.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.