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MMsINC code: MMs00256399

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1ccc(cc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C21H21NO6/c1-27-11-10-22-18(14-4-3-5-15(23)12-14)17(20(25)21(22)26)19(24)13-6-8-16(28-2)9-7-13/h3-9,12,18,23,25H,10-11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0874 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.69367	SlogP: 2.721	Reactive groups: 1

Topological Properties
Globularity: 0.260528	Sterimol/B1: 2.2142	Sterimol/B2: 3.87523	Sterimol/B3: 6.26206
Sterimol/B4: 11.1832	Sterimol/L: 13.8464

Surface and Volume Properties
Accessible surface: 643.966	Positive charged surface: 442.488	Negative charged surface: 201.478	Volume: 357
Hydrophobic surface: 478.326	Hydrophilic surface: 165.64

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00256401
ASINEX-ZINC01757254