MMsINC Database Search


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MMsINC code: MMs01484390

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1ccccc1C(OC(C(=O)Nc1ccccc1OC)C)=O)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-16(22(25)24-19-13-7-9-15-21(19)27-2)28-23(26)18-12-6-8-14-20(18)29-17-10-4-3-5-11-17/h3-16H,1-2H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.322 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.92334	SlogP: 4.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0493022	Sterimol/B1: 2.2931	Sterimol/B2: 3.46357	Sterimol/B3: 6.01023
Sterimol/B4: 7.02951	Sterimol/L: 19.8777

Surface and Volume Properties
Accessible surface: 689.708	Positive charged surface: 428.569	Negative charged surface: 261.139	Volume: 374.625
Hydrophobic surface: 603.582	Hydrophilic surface: 86.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.