MMsINC Database Search


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MMsINC code: MMs00826305

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(OC(C)c1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c1-16(17-8-4-3-5-9-17)28-23(26)20-10-6-7-11-21(20)24-22(25)18-12-14-19(27-2)15-13-18/h3-16H,1-2H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.4 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.88209	SlogP: 4.961	Reactive groups: 0

Topological Properties
Globularity: 0.0465204	Sterimol/B1: 2.04569	Sterimol/B2: 4.30538	Sterimol/B3: 5.14635
Sterimol/B4: 8.69871	Sterimol/L: 17.6702

Surface and Volume Properties
Accessible surface: 668.538	Positive charged surface: 405.725	Negative charged surface: 262.813	Volume: 367.25
Hydrophobic surface: 588.805	Hydrophilic surface: 79.733

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.