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CHEMBLOCK-ZINC03958698

MMsINC code: MMs00541130

Type: Ionized
Formula: C₂₃H₂₃N₂O₅-

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CC(=O)[O-])c2ccc(OC(C)C)cc2)c1C

InChI:

InChI=1/C23H24N2O5/c1-14(2)29-18-11-9-16(10-12-18)19(13-20(26)27)24-23(28)21-15(3)30-25-22(21)17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,24,28)(H,26,27)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.446 g/mol	logS: -5.49684	SlogP: 3.14382	Reactive groups: 0

Topological Properties
Globularity: 0.120137	Sterimol/B1: 2.21983	Sterimol/B2: 2.45233	Sterimol/B3: 6.74774
Sterimol/B4: 8.00307	Sterimol/L: 18.433

Surface and Volume Properties
Accessible surface: 684.055	Positive charged surface: 365.297	Negative charged surface: 318.758	Volume: 393.875
Hydrophobic surface: 509.461	Hydrophilic surface: 174.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00541129
CHEMBLOCK-ZINC03958698