MMsINC Database Search


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MMsINC code: MMs01538719

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(CC(C)C)c1ccc(cc1OC)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C22H27NO5/c1-15(2)13-27-19-11-10-18(12-20(19)26-4)22(25)28-14-21(24)23-16(3)17-8-6-5-7-9-17/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3514 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -4.8658	SlogP: 3.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0264113	Sterimol/B1: 2.39414	Sterimol/B2: 4.03107	Sterimol/B3: 5.14543
Sterimol/B4: 7.26745	Sterimol/L: 22.0683

Surface and Volume Properties
Accessible surface: 728.159	Positive charged surface: 490.9	Negative charged surface: 237.259	Volume: 386.125
Hydrophobic surface: 579.652	Hydrophilic surface: 148.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.