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CHEMDIV-ZINC06811741

MMsINC code: MMs01039524

Type: Ionized
Formula: C₂₄H₂₃N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)Cn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C)C

InChI:

InChI=1/C24H24N2O5/c1-16-7-9-17(10-8-16)21-13-11-18(12-14-23(28)29)26(21)15-22(27)25-20-6-4-3-5-19(20)24(30)31-2/h3-11,13H,12,14-15H2,1-2H3,(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6243 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.457 g/mol	logS: -5.29553	SlogP: 2.83769	Reactive groups: 0

Topological Properties
Globularity: 0.225769	Sterimol/B1: 2.1052	Sterimol/B2: 4.35744	Sterimol/B3: 6.38412
Sterimol/B4: 12.5318	Sterimol/L: 14.9203

Surface and Volume Properties
Accessible surface: 722.883	Positive charged surface: 434.69	Negative charged surface: 288.193	Volume: 404.375
Hydrophobic surface: 578.469	Hydrophilic surface: 144.414

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

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Parent related molecule:

MMs01039523
CHEMDIV-ZINC06811741