MMsINC Database Search


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MMsINC code: MMs01430942

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(c1ccc(NC(=O)COC(=O)c2ccc(cc2)CO)cc1)c1ccccc1

InChI:

InChI=1/C22H19NO5/c24-14-16-6-8-17(9-7-16)22(26)27-15-21(25)23-18-10-12-20(13-11-18)28-19-4-2-1-3-5-19/h1-13,24H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.43 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.31677	SlogP: 4.0331	Reactive groups: 0

Topological Properties
Globularity: 0.026741	Sterimol/B1: 2.91043	Sterimol/B2: 2.99196	Sterimol/B3: 4.83685
Sterimol/B4: 6.24701	Sterimol/L: 21.9365

Surface and Volume Properties
Accessible surface: 677.824	Positive charged surface: 403.13	Negative charged surface: 274.693	Volume: 357.625
Hydrophobic surface: 529.62	Hydrophilic surface: 148.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.