MMsINC Database Search


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MMsINC code: MMs01442737

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

O1c2cc(NC(=O)C(OC(=O)c3ccc4c(cccc4)c3O)C)ccc2OC1

InChI:

InChI=1/C21H17NO6/c1-12(20(24)22-14-7-9-17-18(10-14)27-11-26-17)28-21(25)16-8-6-13-4-2-3-5-15(13)19(16)23/h2-10,12,23H,11H2,1H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.523 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.56128	SlogP: 3.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0369657	Sterimol/B1: 2.1176	Sterimol/B2: 2.37375	Sterimol/B3: 5.16786
Sterimol/B4: 6.75867	Sterimol/L: 20.5535

Surface and Volume Properties
Accessible surface: 642.222	Positive charged surface: 378.806	Negative charged surface: 253.059	Volume: 339.875
Hydrophobic surface: 468.361	Hydrophilic surface: 173.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.