MMsINC Database Search


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MMsINC code: MMs01635676

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-27-19-12-13-21(28-2)20(14-19)24-22(25)15-29-18-10-8-17(9-11-18)23(26)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.423 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.60526	SlogP: 3.9523	Reactive groups: 0

Topological Properties
Globularity: 0.00710238	Sterimol/B1: 2.57352	Sterimol/B2: 2.65934	Sterimol/B3: 2.7478
Sterimol/B4: 9.30461	Sterimol/L: 20.9058

Surface and Volume Properties
Accessible surface: 696.636	Positive charged surface: 452.155	Negative charged surface: 244.48	Volume: 372.25
Hydrophobic surface: 594.275	Hydrophilic surface: 102.361

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.