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CHEMBRIDGE-ZINC02939775

MMsINC code: MMs00742738

Type: Ionized
Formula: C₂₄H₂₁N₂O₅-

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C24H22N2O5/c1-15-7-12-19(13-16(15)2)31-14-22(27)25-18-10-8-17(9-11-18)23(28)26-21-6-4-3-5-20(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)=82.2345 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: 0.00620095	Sterimol/B1: 2.698	Sterimol/B2: 3.05145	Sterimol/B3: 4.32989
Sterimol/B4: 5.80704	Sterimol/L: 24.0314

Surface and Volume Properties
Accessible surface: 721.127	Positive charged surface: 391.619	Negative charged surface: 329.508	Volume: 398.125
Hydrophobic surface: 558.831	Hydrophilic surface: 162.296

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:

MMs00742737
CHEMBRIDGE-ZINC02939775