MMsINC Database Search


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MMsINC code: MMs00775093

Type: Neutral
Formula: C₂₄H₃₃NO₅

SMILES:

O(CC)c1cc(ccc1OCC)CC(=O)NCCc1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C24H33NO5/c1-5-27-20-11-9-18(15-22(20)29-7-3)13-14-25-24(26)17-19-10-12-21(28-6-2)23(16-19)30-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.882 kcal/mol

Physical Properties
Molecular Weight: 415.53 g/mol	logS: -4.93221	SlogP: 4.18274	Reactive groups: 0

Topological Properties
Globularity: 0.0695389	Sterimol/B1: 2.47001	Sterimol/B2: 4.37778	Sterimol/B3: 6.66084
Sterimol/B4: 8.60001	Sterimol/L: 21.8552

Surface and Volume Properties
Accessible surface: 825.816	Positive charged surface: 612.286	Negative charged surface: 213.53	Volume: 425.875
Hydrophobic surface: 663.668	Hydrophilic surface: 162.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.