MMsINC Database Search


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MMsINC code: MMs00571127

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C22H24N2O5/c1-13(25)24-17-12-22(29-5)20(27-3)10-15(17)8-18-16-11-21(28-4)19(26-2)9-14(16)6-7-23-18/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)=153.39 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.37144	SlogP: 3.81837	Reactive groups: 0

Topological Properties
Globularity: 0.135547	Sterimol/B1: 2.33443	Sterimol/B2: 3.55584	Sterimol/B3: 4.47593
Sterimol/B4: 10.1365	Sterimol/L: 15.6084

Surface and Volume Properties
Accessible surface: 626.905	Positive charged surface: 486.539	Negative charged surface: 130.683	Volume: 378.375
Hydrophobic surface: 554.257	Hydrophilic surface: 72.648

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.