MMsINC Database Search


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MMsINC code: MMs00668041

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2ccccc2C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-12(2)17(23-19(25)13-8-4-5-9-14(13)20(23)26)18(24)22-16-11-7-6-10-15(16)21(27)28-3/h4-12,17H,1-3H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.921 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.04364	SlogP: 2.7325	Reactive groups: 0

Topological Properties
Globularity: 0.159056	Sterimol/B1: 2.23984	Sterimol/B2: 2.78755	Sterimol/B3: 6.29697
Sterimol/B4: 8.17534	Sterimol/L: 16.7384

Surface and Volume Properties
Accessible surface: 625.396	Positive charged surface: 376.004	Negative charged surface: 249.392	Volume: 353
Hydrophobic surface: 489.217	Hydrophilic surface: 136.179

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.