MMsINC Database Search


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MMsINC code: MMs01246518

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H21NO5/c1-3-23-15-11-9-14(10-12-15)19(22)25-13-18(21)20-16-7-5-6-8-17(16)24-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6566 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.51822	SlogP: 3.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0212218	Sterimol/B1: 2.46977	Sterimol/B2: 4.02103	Sterimol/B3: 4.47793
Sterimol/B4: 6.05225	Sterimol/L: 20.3319

Surface and Volume Properties
Accessible surface: 660.634	Positive charged surface: 434.423	Negative charged surface: 226.211	Volume: 331.75
Hydrophobic surface: 522.028	Hydrophilic surface: 138.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.