MMsINC Database Search


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MMsINC code: MMs00505922

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)N(C)C(=C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8497 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.18775	SlogP: 3.1668	Reactive groups: 0

Topological Properties
Globularity: 0.178176	Sterimol/B1: 2.46951	Sterimol/B2: 2.72161	Sterimol/B3: 5.61776
Sterimol/B4: 10.1578	Sterimol/L: 14.8575

Surface and Volume Properties
Accessible surface: 620.367	Positive charged surface: 434.533	Negative charged surface: 185.834	Volume: 359.375
Hydrophobic surface: 460.127	Hydrophilic surface: 160.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.