MMsINC Database Search


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MMsINC code: MMs01556354

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3c4c(ccc3)cccc4)cc2OC1

InChI:

InChI=1/C22H17NO6/c1-13(24)17-9-19-20(29-12-28-19)10-18(17)23-21(25)11-27-22(26)16-8-4-6-14-5-2-3-7-15(14)16/h2-10H,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.022 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -5.90829	SlogP: 3.5666	Reactive groups: 0

Topological Properties
Globularity: 0.0231602	Sterimol/B1: 2.42862	Sterimol/B2: 2.51529	Sterimol/B3: 4.13582
Sterimol/B4: 8.54462	Sterimol/L: 18.9664

Surface and Volume Properties
Accessible surface: 639.936	Positive charged surface: 383.523	Negative charged surface: 245.438	Volume: 353.375
Hydrophobic surface: 489.669	Hydrophilic surface: 150.267

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.