MMsINC Database Search


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MMsINC code: MMs01584727

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O)cccc2

InChI:

InChI=1/C23H22N2O5/c1-15-7-9-18(10-8-15)24-21(27)13-25(2)22(28)14-30-23(29)19-11-16-5-3-4-6-17(16)12-20(19)26/h3-12,26H,13-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.683 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.81947	SlogP: 3.10772	Reactive groups: 0

Topological Properties
Globularity: 0.050436	Sterimol/B1: 2.38977	Sterimol/B2: 2.50119	Sterimol/B3: 5.29851
Sterimol/B4: 9.28165	Sterimol/L: 20.0819

Surface and Volume Properties
Accessible surface: 711.914	Positive charged surface: 441.526	Negative charged surface: 260.769	Volume: 384.25
Hydrophobic surface: 563.468	Hydrophilic surface: 148.446

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.