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PUBCHEM-ZINC04649191

MMsINC code: MMs03145870

Type: Ionized
Formula: C₂₅H₃₅N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)CCC2CCCCC2)c(NC(=O)CCC2CCCCC2)cc1

InChI:

InChI=1/C25H36N2O4/c28-23(15-11-18-7-3-1-4-8-18)26-21-14-13-20(25(30)31)17-22(21)27-24(29)16-12-19-9-5-2-6-10-19/h13-14,17-19H,1-12,15-16H2,(H,26,28)(H,27,29)(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1149 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.565 g/mol	logS: -8.41573	SlogP: 4.6481	Reactive groups: 0

Topological Properties
Globularity: 0.0312151	Sterimol/B1: 3.47634	Sterimol/B2: 3.65447	Sterimol/B3: 4.14764
Sterimol/B4: 12.292	Sterimol/L: 19.0859

Surface and Volume Properties
Accessible surface: 781.792	Positive charged surface: 559.6	Negative charged surface: 222.192	Volume: 436.625
Hydrophobic surface: 618.36	Hydrophilic surface: 163.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs03145869
PUBCHEM-ZINC04649191