MMsINC Database Search


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MMsINC code: MMs01000878

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(CCCC)c1ccc(cc1)C(Oc1n(nc(c1)C(OCC)=O)-c1ccccc1)=O

InChI:

InChI=1/C23H24N2O5/c1-3-5-15-29-19-13-11-17(12-14-19)22(26)30-21-16-20(23(27)28-4-2)24-25(21)18-9-7-6-8-10-18/h6-14,16H,3-5,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.783 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.92055	SlogP: 4.4471	Reactive groups: 0

Topological Properties
Globularity: 0.0127096	Sterimol/B1: 2.5343	Sterimol/B2: 3.19521	Sterimol/B3: 5.36443
Sterimol/B4: 7.26989	Sterimol/L: 23.4165

Surface and Volume Properties
Accessible surface: 756.096	Positive charged surface: 463.751	Negative charged surface: 292.345	Volume: 395.5
Hydrophobic surface: 609.179	Hydrophilic surface: 146.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.