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AURORAFEINCHEMIE-ZINC05339221

MMsINC code: MMs00473884

Type: Ionized
Formula: C₂₂H₃₁N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C22H32N2O5/c1-22(2,3)29-21(28)24-18(13-15-7-5-4-6-8-15)19(25)23-14-16-9-11-17(12-10-16)20(26)27/h4-8,16-18H,9-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.26 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -3.86852	SlogP: 1.79487	Reactive groups: 0

Topological Properties
Globularity: 0.0868364	Sterimol/B1: 2.4345	Sterimol/B2: 2.90086	Sterimol/B3: 5.69368
Sterimol/B4: 8.86462	Sterimol/L: 19.02

Surface and Volume Properties
Accessible surface: 709.538	Positive charged surface: 477.133	Negative charged surface: 232.405	Volume: 403
Hydrophobic surface: 515.184	Hydrophilic surface: 194.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00473883
AURORAFEINCHEMIE-ZINC05339221