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MMsINC code: MMs00999990

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1c2c(n(CC)c1C(=O)[O-])cccc2)C

InChI:

InChI=1/C21H20N2O5/c1-3-23-17-11-7-5-8-13(17)15(19(23)20(25)26)12-18(24)22-16-10-6-4-9-14(16)21(27)28-2/h4-11H,3,12H2,1-2H3,(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)=49.0123 kcal/mol

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.69196	SlogP: 2.25887	Reactive groups: 0

Topological Properties
Globularity: 0.0969184	Sterimol/B1: 2.78051	Sterimol/B2: 3.60921	Sterimol/B3: 4.00939
Sterimol/B4: 8.20654	Sterimol/L: 15.1844

Surface and Volume Properties
Accessible surface: 578.929	Positive charged surface: 336.097	Negative charged surface: 238.646	Volume: 354.625
Hydrophobic surface: 454.631	Hydrophilic surface: 124.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00999989
CHEMDIV-ZINC06720673