MMsINC Database Search


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MMsINC code: MMs00897872

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O5/c1-26-17-5-2-14(3-6-17)11-23-12-16(9-20(23)24)21(25)22-10-15-4-7-18-19(8-15)28-13-27-18/h2-8,16H,9-13H2,1H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6686 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.15821	SlogP: 2.6216	Reactive groups: 0

Topological Properties
Globularity: 0.0555713	Sterimol/B1: 2.22115	Sterimol/B2: 3.66029	Sterimol/B3: 4.19361
Sterimol/B4: 7.50463	Sterimol/L: 20.7234

Surface and Volume Properties
Accessible surface: 675.175	Positive charged surface: 472.453	Negative charged surface: 202.722	Volume: 358.375
Hydrophobic surface: 518.342	Hydrophilic surface: 156.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.