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MMsINC code: MMs00999992

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.035 kcal/mol

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.41099	SlogP: 2.48947	Reactive groups: 0

Topological Properties
Globularity: 0.0739742	Sterimol/B1: 3.18953	Sterimol/B2: 3.23523	Sterimol/B3: 4.44325
Sterimol/B4: 8.25423	Sterimol/L: 16.305

Surface and Volume Properties
Accessible surface: 609.963	Positive charged surface: 405.685	Negative charged surface: 200.447	Volume: 361
Hydrophobic surface: 501.854	Hydrophilic surface: 108.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00999991
CHEMDIV-ZINC06720674