MMsINC Database Search


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MMsINC code: MMs01321220

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C23H19NO4/c25-20(16-24-23(27)19-14-8-3-9-15-19)28-22(18-12-6-2-7-13-18)21(26)17-10-4-1-5-11-17/h1-15,22H,16H2,(H,24,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.568 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.80633	SlogP: 3.6793	Reactive groups: 1

Topological Properties
Globularity: 0.102931	Sterimol/B1: 2.49706	Sterimol/B2: 3.86029	Sterimol/B3: 4.79409
Sterimol/B4: 8.29285	Sterimol/L: 18.9283

Surface and Volume Properties
Accessible surface: 662.845	Positive charged surface: 353.095	Negative charged surface: 309.75	Volume: 360.125
Hydrophobic surface: 554.282	Hydrophilic surface: 108.563

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.