MMsINC Database Search


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MMsINC code: MMs02946905

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)NNC(=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22N2O5/c1-28-20-13-10-18(14-21(20)29-2)23(27)25-24-22(26)15-30-19-11-8-17(9-12-19)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.285 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -6.18736	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.00205338	Sterimol/B1: 1.969	Sterimol/B2: 2.37795	Sterimol/B3: 2.38115
Sterimol/B4: 7.5896	Sterimol/L: 24.4689

Surface and Volume Properties
Accessible surface: 731.205	Positive charged surface: 447.627	Negative charged surface: 271.075	Volume: 382.75
Hydrophobic surface: 599.998	Hydrophilic surface: 131.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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.