MMsINC Database Search


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MMsINC code: MMs01595945

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

o1c2c(cccc2)c(COC)c1C(OCC(=O)c1cc(n(CCCOC)c1C)C)=O

InChI:

InChI=1/C23H27NO6/c1-15-12-18(16(2)24(15)10-7-11-27-3)20(25)14-29-23(26)22-19(13-28-4)17-8-5-6-9-21(17)30-22/h5-6,8-9,12H,7,10-11,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1268 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -4.88873	SlogP: 4.60654	Reactive groups: 0

Topological Properties
Globularity: 0.0183647	Sterimol/B1: 2.72552	Sterimol/B2: 3.36522	Sterimol/B3: 3.98256
Sterimol/B4: 8.77122	Sterimol/L: 22.6601

Surface and Volume Properties
Accessible surface: 754.857	Positive charged surface: 536.662	Negative charged surface: 212.991	Volume: 403.25
Hydrophobic surface: 651.344	Hydrophilic surface: 103.513

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.