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CHEMBRIDGE-ZINC01066450

MMsINC code: MMs00657100

Type: Ionized
Formula: C₂₃H₂₁N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)Cn1c(ccc1CCC(=O)[O-])-c1ccccc1)C

InChI:

InChI=1/C23H22N2O5/c1-30-23(29)18-9-5-6-10-19(18)24-21(26)15-25-17(12-14-22(27)28)11-13-20(25)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8002 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.43 g/mol	logS: -4.82161	SlogP: 2.52927	Reactive groups: 0

Topological Properties
Globularity: 0.159868	Sterimol/B1: 2.47447	Sterimol/B2: 4.55619	Sterimol/B3: 6.27348
Sterimol/B4: 6.69029	Sterimol/L: 15.9806

Surface and Volume Properties
Accessible surface: 644.219	Positive charged surface: 394.993	Negative charged surface: 249.226	Volume: 385.625
Hydrophobic surface: 532.635	Hydrophilic surface: 111.584

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

search links for this molecule:

Parent related molecule:

MMs00657099
CHEMBRIDGE-ZINC01066450