MMsINC Database Search


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MMsINC code: MMs01354860

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C22H23NO5/c1-13(2)28-19-10-9-15(11-20(19)26-4)22(25)27-12-18(24)21-14(3)23-17-8-6-5-7-16(17)21/h5-11,13,23H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.845 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.22433	SlogP: 4.31182	Reactive groups: 0

Topological Properties
Globularity: 0.0866896	Sterimol/B1: 2.21065	Sterimol/B2: 4.98089	Sterimol/B3: 5.71613
Sterimol/B4: 8.00202	Sterimol/L: 19.7335

Surface and Volume Properties
Accessible surface: 686.091	Positive charged surface: 432.697	Negative charged surface: 248.725	Volume: 368.5
Hydrophobic surface: 535.7	Hydrophilic surface: 150.391

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.