MMsINC Database Search


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MMsINC code: MMs00699055

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O(C(=O)CNC(=O)CNC(=O)c1ccccc1)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H20N2O5/c26-20(19-11-10-16-6-4-5-9-18(16)12-19)15-30-22(28)14-24-21(27)13-25-23(29)17-7-2-1-3-8-17/h1-12H,13-15H2,(H,24,27)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.662 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -6.08888	SlogP: 2.1119	Reactive groups: 1

Topological Properties
Globularity: 0.00190921	Sterimol/B1: 2.3747	Sterimol/B2: 2.37664	Sterimol/B3: 3.30042
Sterimol/B4: 5.10501	Sterimol/L: 25.805

Surface and Volume Properties
Accessible surface: 723.99	Positive charged surface: 396.479	Negative charged surface: 316.44	Volume: 378
Hydrophobic surface: 538.783	Hydrophilic surface: 185.207

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.