MMsINC Database Search


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MMsINC code: MMs01460230

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C22H17NO6/c1-27-20-10-14-5-3-2-4-13(14)8-16(20)22(26)29-11-18(24)15-6-7-19-17(9-15)23-21(25)12-28-19/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)=121.673 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.19543	SlogP: 3.219	Reactive groups: 0

Topological Properties
Globularity: 0.00488902	Sterimol/B1: 2.49934	Sterimol/B2: 2.52746	Sterimol/B3: 2.97515
Sterimol/B4: 9.33327	Sterimol/L: 20.2512

Surface and Volume Properties
Accessible surface: 661.035	Positive charged surface: 404.997	Negative charged surface: 243.822	Volume: 352.375
Hydrophobic surface: 501.216	Hydrophilic surface: 159.819

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.