MMsINC Database Search


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MMsINC code: MMs01552186

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)Nc1cc2CCCc2cc1)=O

InChI:

InChI=1/C23H27NO6/c1-27-19-11-15(12-20(28-2)23(19)29-3)7-10-22(26)30-14-21(25)24-18-9-8-16-5-4-6-17(16)13-18/h8-9,11-13H,4-7,10,14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.613 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -5.21859	SlogP: 3.31551	Reactive groups: 1

Topological Properties
Globularity: 0.0380541	Sterimol/B1: 2.35328	Sterimol/B2: 3.34831	Sterimol/B3: 4.93826
Sterimol/B4: 9.47977	Sterimol/L: 23.5496

Surface and Volume Properties
Accessible surface: 750.24	Positive charged surface: 577.66	Negative charged surface: 172.58	Volume: 397.125
Hydrophobic surface: 642.567	Hydrophilic surface: 107.673

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.