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CHEMBRIDGE-ZINC02835558

MMsINC code: MMs00722659

Type: Ionized
Formula: C₂₃H₁₉N₂O₅-

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C23H20N2O5/c1-14-17(23(28)29)10-6-12-19(14)24-22(27)18-9-3-4-11-20(18)25-21(26)15-7-5-8-16(13-15)30-2/h3-13H,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6287 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.414 g/mol	logS: -5.76556	SlogP: 2.87172	Reactive groups: 0

Topological Properties
Globularity: 0.0431252	Sterimol/B1: 2.30871	Sterimol/B2: 4.91324	Sterimol/B3: 5.66398
Sterimol/B4: 7.56239	Sterimol/L: 19.0091

Surface and Volume Properties
Accessible surface: 678.39	Positive charged surface: 377.125	Negative charged surface: 301.265	Volume: 380
Hydrophobic surface: 538.187	Hydrophilic surface: 140.203

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:

MMs00722658
CHEMBRIDGE-ZINC02835558