MMsINC Database Search


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MMsINC code: MMs01512953

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(CCOC(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O)c1ccccc1

InChI:

InChI=1/C21H21NO6/c1-26-11-5-10-22-19(23)17-9-8-15(14-18(17)20(22)24)21(25)28-13-12-27-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3439 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.50559	SlogP: 2.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0243166	Sterimol/B1: 2.4384	Sterimol/B2: 4.11183	Sterimol/B3: 4.59412
Sterimol/B4: 4.96573	Sterimol/L: 23.0335

Surface and Volume Properties
Accessible surface: 692.291	Positive charged surface: 461.843	Negative charged surface: 230.448	Volume: 362
Hydrophobic surface: 563.94	Hydrophilic surface: 128.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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.