MMsINC Database Search


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MMsINC code: MMs01393515

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1ccccc1C(OCC(=O)N(CC(OCC)=O)c1ccccc1)=O

InChI:

InChI=1/C20H21NO6/c1-3-26-19(23)13-21(15-9-5-4-6-10-15)18(22)14-27-20(24)16-11-7-8-12-17(16)25-2/h4-12H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.243 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.44281	SlogP: 2.4483	Reactive groups: 1

Topological Properties
Globularity: 0.052609	Sterimol/B1: 2.72838	Sterimol/B2: 3.12697	Sterimol/B3: 4.50741
Sterimol/B4: 9.76928	Sterimol/L: 17.9843

Surface and Volume Properties
Accessible surface: 669.152	Positive charged surface: 448.463	Negative charged surface: 220.69	Volume: 349.375
Hydrophobic surface: 544.637	Hydrophilic surface: 124.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.