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MMsINC code: MMs00793874

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(Nc1cc(ccc1NC(=O)C1CC1)C(=O)[O-])C1CC1

InChI:

InChI=1/C15H16N2O4/c18-13(8-1-2-8)16-11-6-5-10(15(20)21)7-12(11)17-14(19)9-3-4-9/h5-9H,1-4H2,(H,16,18)(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5875 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.63663	SlogP: 0.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0468211	Sterimol/B1: 2.46898	Sterimol/B2: 2.98747	Sterimol/B3: 3.15921
Sterimol/B4: 9.73389	Sterimol/L: 14.1053

Surface and Volume Properties
Accessible surface: 514.189	Positive charged surface: 282.542	Negative charged surface: 231.647	Volume: 269.25
Hydrophobic surface: 290.794	Hydrophilic surface: 223.395

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

search links for this molecule:

Parent related molecule:

MMs00793873
CHEMBRIDGE-ZINC04825420