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CHEMBLOCK-ZINC01063606

MMsINC code: MMs00512227

Type: Ionized
Formula: C₂₄H₂₁N₂O₅-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C24H22N2O5/c1-15-10-11-19(12-16(15)2)31-14-22(27)25-18-7-5-6-17(13-18)23(28)26-21-9-4-3-8-20(21)24(29)30/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6889 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.441 g/mol	logS: -6.57937	SlogP: 2.93674	Reactive groups: 0

Topological Properties
Globularity: 0.0101296	Sterimol/B1: 3.06883	Sterimol/B2: 3.36813	Sterimol/B3: 5.31256
Sterimol/B4: 6.16363	Sterimol/L: 22.2393

Surface and Volume Properties
Accessible surface: 723.771	Positive charged surface: 389.989	Negative charged surface: 333.782	Volume: 397.75
Hydrophobic surface: 563.217	Hydrophilic surface: 160.554

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:

MMs00512226
CHEMBLOCK-ZINC01063606