MMsINC Database Search


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MMsINC code: MMs01467763

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c1-16(17-5-3-2-4-6-17)24-22(26)15-28-23(27)20-9-7-18(8-10-20)19-11-13-21(25)14-12-19/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.429 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.09872	SlogP: 4.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0192444	Sterimol/B1: 2.10732	Sterimol/B2: 2.9601	Sterimol/B3: 5.39665
Sterimol/B4: 6.06155	Sterimol/L: 23.0082

Surface and Volume Properties
Accessible surface: 683.355	Positive charged surface: 373.038	Negative charged surface: 299.569	Volume: 364.625
Hydrophobic surface: 533.61	Hydrophilic surface: 149.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.