MMsINC Database Search


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MMsINC code: MMs01469814

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C23H20N2O5/c24-22(27)17-10-12-18(13-11-17)25-21(26)15-30-23(28)19-8-4-5-9-20(19)29-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.5 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -5.83344	SlogP: 3.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0253316	Sterimol/B1: 2.49473	Sterimol/B2: 3.60094	Sterimol/B3: 3.80153
Sterimol/B4: 10.0452	Sterimol/L: 20.5368

Surface and Volume Properties
Accessible surface: 721.439	Positive charged surface: 422.436	Negative charged surface: 299.003	Volume: 377.625
Hydrophobic surface: 532.233	Hydrophilic surface: 189.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.