MMsINC Database Search


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MMsINC code: MMs01600765

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C21H23NO5/c1-21(2,3)20(26)22-17-10-8-15(9-11-17)18(24)13-27-19(25)16-6-4-14(12-23)5-7-16/h4-11,23H,12-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6471 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.45164	SlogP: 3.4696	Reactive groups: 0

Topological Properties
Globularity: 0.0149875	Sterimol/B1: 2.46375	Sterimol/B2: 2.54015	Sterimol/B3: 4.20679
Sterimol/B4: 6.29862	Sterimol/L: 22.4559

Surface and Volume Properties
Accessible surface: 678.557	Positive charged surface: 413.963	Negative charged surface: 264.593	Volume: 358.125
Hydrophobic surface: 463.197	Hydrophilic surface: 215.36

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.