MMsINC Database Search


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MMsINC code: MMs01084584

Type: Neutral
Formula: C₂₆H₂₃NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1n(c2c(cc(O)cc2)c1C(OCC)=O)Cc1ccccc1

InChI:

InChI=1/C26H23NO5/c1-3-31-26(30)24-22-15-20(29)11-14-23(22)27(16-18-7-5-4-6-8-18)25(24)19-9-12-21(13-10-19)32-17(2)28/h4-15,29H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.165 kcal/mol

Physical Properties
Molecular Weight: 429.472 g/mol	logS: -6.43238	SlogP: 5.4306	Reactive groups: 0

Topological Properties
Globularity: 0.177603	Sterimol/B1: 2.393	Sterimol/B2: 2.80313	Sterimol/B3: 6.23462
Sterimol/B4: 10.7137	Sterimol/L: 16.9174

Surface and Volume Properties
Accessible surface: 710.897	Positive charged surface: 403.814	Negative charged surface: 302.242	Volume: 412
Hydrophobic surface: 550.091	Hydrophilic surface: 160.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.