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MMsINC code: MMs01077505

Type: Ionized
Formula: C₂₀H₂₁N₂O₅-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1

InChI:

InChI=1/C20H22N2O5/c1-20(2,3)19(26)22-15-6-4-13(5-7-15)18(25)21-14-8-10-16(11-9-14)27-12-17(23)24/h4-11H,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5439 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -4.4763	SlogP: 2.0522	Reactive groups: 0

Topological Properties
Globularity: 0.0194534	Sterimol/B1: 2.3517	Sterimol/B2: 2.95694	Sterimol/B3: 4.01663
Sterimol/B4: 6.30688	Sterimol/L: 22.254

Surface and Volume Properties
Accessible surface: 667.27	Positive charged surface: 377.04	Negative charged surface: 290.23	Volume: 354.25
Hydrophobic surface: 453.775	Hydrophilic surface: 213.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01077504
CHEMSTAR-ZINC01170817