MMsINC Database Search


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MMsINC code: MMs01679250

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

Oc1c(cc(cc1C)CNC(=O)COC(=O)c1cc2c(cc1O)cccc2)C

InChI:

InChI=1/C22H21NO5/c1-13-7-15(8-14(2)21(13)26)11-23-20(25)12-28-22(27)18-9-16-5-3-4-6-17(16)10-19(18)24/h3-10,24,26H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1584 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.182	SlogP: 3.60744	Reactive groups: 0

Topological Properties
Globularity: 0.0494779	Sterimol/B1: 2.2752	Sterimol/B2: 4.71372	Sterimol/B3: 5.24745
Sterimol/B4: 7.29602	Sterimol/L: 21.1336

Surface and Volume Properties
Accessible surface: 680.307	Positive charged surface: 417.091	Negative charged surface: 252.711	Volume: 360.25
Hydrophobic surface: 514.105	Hydrophilic surface: 166.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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.