MMsINC Database Search


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MMsINC code: MMs01379156

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C23H22N2O5/c26-21-14-17-4-2-1-3-16(17)13-20(21)23(28)30-15-22(27)24-18-5-7-19(8-6-18)25-9-11-29-12-10-25/h1-8,13-14,26H,9-12,15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.742 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.49786	SlogP: 3.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0174364	Sterimol/B1: 2.55365	Sterimol/B2: 3.00059	Sterimol/B3: 3.64057
Sterimol/B4: 8.1548	Sterimol/L: 21.1974

Surface and Volume Properties
Accessible surface: 698.617	Positive charged surface: 455.462	Negative charged surface: 232.084	Volume: 378.75
Hydrophobic surface: 555.53	Hydrophilic surface: 143.087

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.