MMsINC Database Search


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MMsINC code: MMs01538422

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1CCCOc2c1cc(NC(=O)COC(=O)c1ccc(OC(C)C)cc1)cc2

InChI:

InChI=1/C21H23NO6/c1-14(2)28-17-7-4-15(5-8-17)21(24)27-13-20(23)22-16-6-9-18-19(12-16)26-11-3-10-25-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.754 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.91921	SlogP: 3.4306	Reactive groups: 0

Topological Properties
Globularity: 0.0248107	Sterimol/B1: 2.58858	Sterimol/B2: 2.78639	Sterimol/B3: 4.0603
Sterimol/B4: 7.75968	Sterimol/L: 20.8429

Surface and Volume Properties
Accessible surface: 689.068	Positive charged surface: 466.715	Negative charged surface: 222.353	Volume: 361.125
Hydrophobic surface: 535.783	Hydrophilic surface: 153.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.