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MMsINC code: MMs00631041

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

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

InChI:

InChI=1/C17H16N2O5/c1-11(20)18-13-4-2-12(3-5-13)17(23)19-14-6-8-15(9-7-14)24-10-16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,19,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8571 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.87099	SlogP: 1.026	Reactive groups: 0

Topological Properties
Globularity: 0.0121335	Sterimol/B1: 2.79239	Sterimol/B2: 2.93536	Sterimol/B3: 3.01402
Sterimol/B4: 5.25272	Sterimol/L: 20.8796

Surface and Volume Properties
Accessible surface: 591.194	Positive charged surface: 311.181	Negative charged surface: 280.013	Volume: 302.75
Hydrophobic surface: 390.265	Hydrophilic surface: 200.929

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

search links for this molecule:

Parent related molecule:

MMs00631040
CHEMBRIDGE-ZINC00527780