MMsINC Database Search


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MMsINC code: MMs01612643

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)COc2ccc(cc2)C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.694 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.56224	SlogP: 4.7521	Reactive groups: 0

Topological Properties
Globularity: 0.0154125	Sterimol/B1: 2.92283	Sterimol/B2: 3.26522	Sterimol/B3: 3.46607
Sterimol/B4: 5.34328	Sterimol/L: 24.6936

Surface and Volume Properties
Accessible surface: 693.71	Positive charged surface: 399.01	Negative charged surface: 294.7	Volume: 366.375
Hydrophobic surface: 588.951	Hydrophilic surface: 104.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.