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CHEMBRIDGE-ZINC01111548

MMsINC code: MMs00661960

Type: Ionized
Formula: C₁₇H₂₁N₂O₅-

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C17H22N2O5/c20-15(4-1-5-16(21)22)19-13-8-6-12(7-9-13)17(23)18-11-14-3-2-10-24-14/h6-9,14H,1-5,10-11H2,(H,18,23)(H,19,20)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.364 g/mol	logS: -2.65002	SlogP: 0.4541	Reactive groups: 0

Topological Properties
Globularity: 0.013249	Sterimol/B1: 2.54368	Sterimol/B2: 3.10706	Sterimol/B3: 3.12945
Sterimol/B4: 5.79676	Sterimol/L: 22.2638

Surface and Volume Properties
Accessible surface: 621.127	Positive charged surface: 404.587	Negative charged surface: 216.541	Volume: 314.875
Hydrophobic surface: 422.813	Hydrophilic surface: 198.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00661959
CHEMBRIDGE-ZINC01111548