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AURORAFEINCHEMIE-ZINC05323472

MMsINC code: MMs00473791

Type: Ionized
Formula: C₂₃H₂₅N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(=O)[O-])c1ccccc1)cccc2

InChI:

InChI=1/C23H26N2O5/c1-23(2,3)30-22(29)25-14-17-12-8-7-11-16(17)13-18(25)20(26)24-19(21(27)28)15-9-5-4-6-10-15/h4-12,18-19H,13-14H2,1-3H3,(H,24,26)(H,27,28)/p-1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1942 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.462 g/mol	logS: -4.8641	SlogP: 2.31767	Reactive groups: 0

Topological Properties
Globularity: 0.131739	Sterimol/B1: 2.2944	Sterimol/B2: 3.48996	Sterimol/B3: 5.59436
Sterimol/B4: 10.1534	Sterimol/L: 14.97

Surface and Volume Properties
Accessible surface: 678.271	Positive charged surface: 397.772	Negative charged surface: 280.499	Volume: 394.5
Hydrophobic surface: 529.071	Hydrophilic surface: 149.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00473790
AURORAFEINCHEMIE-ZINC05323472