MMsINC Database Search


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MMsINC code: MMs01363564

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C22H19NO5/c24-19-10-6-17(7-11-19)22(26)28-15-21(25)23-18-8-12-20(13-9-18)27-14-16-4-2-1-3-5-16/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)=108.389 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.21937	SlogP: 4.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0163579	Sterimol/B1: 3.13652	Sterimol/B2: 3.2507	Sterimol/B3: 3.58859
Sterimol/B4: 6.09668	Sterimol/L: 22.8695

Surface and Volume Properties
Accessible surface: 692.757	Positive charged surface: 399.926	Negative charged surface: 292.831	Volume: 358.875
Hydrophobic surface: 546.795	Hydrophilic surface: 145.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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.