MMsINC Database Search


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MMsINC code: MMs02090619

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1cccc1CNC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C21H20N2O5/c1-3-27-21(26)16-13(2)23-18(17(16)14-8-5-4-6-9-14)19(24)20(25)22-12-15-10-7-11-28-15/h4-11,23H,3,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6766 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.42668	SlogP: 3.52532	Reactive groups: 0

Topological Properties
Globularity: 0.0554917	Sterimol/B1: 2.13821	Sterimol/B2: 5.16285	Sterimol/B3: 5.49204
Sterimol/B4: 7.04356	Sterimol/L: 19.3662

Surface and Volume Properties
Accessible surface: 674.464	Positive charged surface: 392.503	Negative charged surface: 281.961	Volume: 359
Hydrophobic surface: 515.083	Hydrophilic surface: 159.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.