MMsINC Database Search


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MMsINC code: MMs01467749

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O1c2cc(NC(=O)COC(=O)c3ccc(cc3)-c3ccc(O)cc3)ccc2OC1

InChI:

InChI=1/C22H17NO6/c24-18-8-5-15(6-9-18)14-1-3-16(4-2-14)22(26)27-12-21(25)23-17-7-10-19-20(11-17)29-13-28-19/h1-11,24H,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.003 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -5.78257	SlogP: 3.5834	Reactive groups: 0

Topological Properties
Globularity: 0.00731484	Sterimol/B1: 2.87129	Sterimol/B2: 2.9286	Sterimol/B3: 3.32512
Sterimol/B4: 6.51712	Sterimol/L: 22.8861

Surface and Volume Properties
Accessible surface: 669.942	Positive charged surface: 385.72	Negative charged surface: 273.15	Volume: 353.375
Hydrophobic surface: 476.18	Hydrophilic surface: 193.762

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.