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MMsINC code: MMs01678945

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O1CCN(CC1COC(=O)C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C26H27NO4/c28-25(26(29,22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-20-24-19-27(16-17-30-24)18-21-10-4-1-5-11-21/h1-15,24,29H,16-20H2/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.37 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -5.28924	SlogP: 3.9446	Reactive groups: 0

Topological Properties
Globularity: 0.0612186	Sterimol/B1: 2.96201	Sterimol/B2: 4.71802	Sterimol/B3: 4.87416
Sterimol/B4: 6.51957	Sterimol/L: 20.0708

Surface and Volume Properties
Accessible surface: 731.245	Positive charged surface: 463.428	Negative charged surface: 267.817	Volume: 413.625
Hydrophobic surface: 671.001	Hydrophilic surface: 60.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01678946
ENAMINE-ZINC06587217