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IFLAB-ZINC04731383

MMsINC code: MMs02064375

Type: Ionized
Formula: C₁₆H₁₇N₂O₅-

SMILES:

O1CCCC1CNC(=O)c1ccccc1NC(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H18N2O5/c19-14(7-8-15(20)21)18-13-6-2-1-5-12(13)16(22)17-10-11-4-3-9-23-11/h1-2,5-8,11H,3-4,9-10H2,(H,17,22)(H,18,19)(H,20,21)/p-1/b8-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5183 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 317.321 g/mol	logS: -3.19023	SlogP: -0.16	Reactive groups: 0

Topological Properties
Globularity: 0.0243529	Sterimol/B1: 2.46543	Sterimol/B2: 2.82291	Sterimol/B3: 3.31597
Sterimol/B4: 10.2147	Sterimol/L: 16.4112

Surface and Volume Properties
Accessible surface: 572.962	Positive charged surface: 339.583	Negative charged surface: 233.378	Volume: 294.375
Hydrophobic surface: 377.458	Hydrophilic surface: 195.504

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:

MMs02064374
IFLAB-ZINC04731383