MMsINC Database Search


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MMsINC code: MMs01586282

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

o1c2cc(NC(=O)COC(=O)c3ccc(O)cc3O)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C22H17NO7/c1-28-20-9-15-13-4-2-3-5-18(13)30-19(15)10-16(20)23-21(26)11-29-22(27)14-7-6-12(24)8-17(14)25/h2-10,24-25H,11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.98 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -6.38153	SlogP: 3.8013	Reactive groups: 0

Topological Properties
Globularity: 0.0130746	Sterimol/B1: 2.42765	Sterimol/B2: 2.51864	Sterimol/B3: 3.75725
Sterimol/B4: 9.6609	Sterimol/L: 20.4001

Surface and Volume Properties
Accessible surface: 685.604	Positive charged surface: 432.494	Negative charged surface: 240.615	Volume: 362.25
Hydrophobic surface: 495.222	Hydrophilic surface: 190.382

Pharmacophoric Properties
Hydrogen bond donors: 3	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.