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MMsINC code: MMs00999991

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2c(n(CC)c1C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2983 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.15054	SlogP: 3.82417	Reactive groups: 0

Topological Properties
Globularity: 0.141367	Sterimol/B1: 3.60731	Sterimol/B2: 4.39568	Sterimol/B3: 5.58458
Sterimol/B4: 6.54484	Sterimol/L: 15.8336

Surface and Volume Properties
Accessible surface: 655.357	Positive charged surface: 461.828	Negative charged surface: 189.991	Volume: 359.375
Hydrophobic surface: 514.194	Hydrophilic surface: 141.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00999992
CHEMDIV-ZINC06720674