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PUBCHEM-ZINC06160438

MMsINC code: MMs03571688

Type: Ionized
Formula: C₂₃H₂₅N₂O₅+

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C23H24N2O5/c1-24(2)10-11-25-20(15-6-4-3-5-7-15)19(22(27)23(25)28)21(26)16-8-9-17-18(14-16)30-13-12-29-17/h3-9,14,19-20H,10-13H2,1-2H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0895 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.462 g/mol	logS: -3.88404	SlogP: 0.6493	Reactive groups: 0

Topological Properties
Globularity: 0.106824	Sterimol/B1: 3.11463	Sterimol/B2: 4.44552	Sterimol/B3: 6.19488
Sterimol/B4: 7.99142	Sterimol/L: 18.5509

Surface and Volume Properties
Accessible surface: 686.393	Positive charged surface: 471.677	Negative charged surface: 214.715	Volume: 392.375
Hydrophobic surface: 514.064	Hydrophilic surface: 172.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs03571687
PUBCHEM-ZINC06160438