MMsINC Database Search


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MMsINC code: MMs01484060

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc(OC)cc(OC)c1)C

InChI:

InChI=1/C20H21NO7/c1-12(28-20(23)14-7-15(24-2)9-16(8-14)25-3)19(22)21-10-13-4-5-17-18(6-13)27-11-26-17/h4-9,12H,10-11H2,1-3H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0905 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.09015	SlogP: 2.5606	Reactive groups: 0

Topological Properties
Globularity: 0.0414322	Sterimol/B1: 1.969	Sterimol/B2: 3.75899	Sterimol/B3: 5.6179
Sterimol/B4: 5.92703	Sterimol/L: 21.0841

Surface and Volume Properties
Accessible surface: 685.279	Positive charged surface: 480.422	Negative charged surface: 204.856	Volume: 355.625
Hydrophobic surface: 511.451	Hydrophilic surface: 173.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.