MMsINC Database Search


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MMsINC code: MMs01421883

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CCC(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21NO5/c1-23-16-8-3-14(4-9-16)5-12-19(22)25-13-18(21)20-15-6-10-17(24-2)11-7-15/h3-4,6-11H,5,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6297 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.80719	SlogP: 2.81827	Reactive groups: 1

Topological Properties
Globularity: 0.0246155	Sterimol/B1: 2.36185	Sterimol/B2: 3.1696	Sterimol/B3: 4.39669
Sterimol/B4: 6.19138	Sterimol/L: 23.0428

Surface and Volume Properties
Accessible surface: 654.651	Positive charged surface: 455.404	Negative charged surface: 199.247	Volume: 329.625
Hydrophobic surface: 546.012	Hydrophilic surface: 108.639

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.