MMsINC Database Search


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MMsINC code: MMs01584343

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

Oc1ccccc1C(OCC(=O)c1ccc(NC(=O)CCCCC)cc1)=O

InChI:

InChI=1/C21H23NO5/c1-2-3-4-9-20(25)22-16-12-10-15(11-13-16)19(24)14-27-21(26)17-7-5-6-8-18(17)23/h5-8,10-13,23H,2-4,9,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5681 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.46079	SlogP: 3.9507	Reactive groups: 0

Topological Properties
Globularity: 0.00794998	Sterimol/B1: 2.78431	Sterimol/B2: 3.03888	Sterimol/B3: 3.23463
Sterimol/B4: 6.94337	Sterimol/L: 23.7905

Surface and Volume Properties
Accessible surface: 697.982	Positive charged surface: 448.673	Negative charged surface: 249.308	Volume: 358.75
Hydrophobic surface: 517.216	Hydrophilic surface: 180.766

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.