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MMsINC code: MMs00773436

Type: Ionized
Formula: C₂₁H₂₇N₂O₄-

SMILES:

O=C(Nc1cc(ccc1NC(=O)C1CCCCC1)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C21H28N2O4/c24-19(14-7-3-1-4-8-14)22-17-12-11-16(21(26)27)13-18(17)23-20(25)15-9-5-2-6-10-15/h11-15H,1-10H2,(H,22,24)(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5066 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -5.72795	SlogP: 3.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0922566	Sterimol/B1: 3.79668	Sterimol/B2: 4.09638	Sterimol/B3: 4.22976
Sterimol/B4: 10.2163	Sterimol/L: 14.9306

Surface and Volume Properties
Accessible surface: 656.492	Positive charged surface: 443.828	Negative charged surface: 212.663	Volume: 363.75
Hydrophobic surface: 511.472	Hydrophilic surface: 145.02

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: 1

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Parent related molecule:

MMs00773435
CHEMBRIDGE-ZINC04616336