MMsINC Database Search


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MMsINC code: MMs01536438

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1)cc2

InChI:

InChI=1/C23H19NO6/c25-19-8-5-16(6-9-19)15-1-3-17(4-2-15)23(27)30-14-22(26)24-18-7-10-20-21(13-18)29-12-11-28-20/h1-10,13,25H,11-12,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.319 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -6.07707	SlogP: 3.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0110675	Sterimol/B1: 3.15699	Sterimol/B2: 3.44353	Sterimol/B3: 3.50567
Sterimol/B4: 6.60418	Sterimol/L: 23.1944

Surface and Volume Properties
Accessible surface: 693.536	Positive charged surface: 422.056	Negative charged surface: 260.409	Volume: 369.75
Hydrophobic surface: 537.841	Hydrophilic surface: 155.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.