MMsINC Database Search


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MMsINC code: MMs02533069

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

OC=1CC(CC(=O)C=1\C=N\c1ncccc1C(=O)[O-])(C)C

InChI:

InChI=1/C15H16N2O4/c1-15(2)6-11(18)10(12(19)7-15)8-17-13-9(14(20)21)4-3-5-16-13/h3-5,8,18H,6-7H2,1-2H3,(H,20,21)/p-1/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9353 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.49042	SlogP: 1.3486	Reactive groups: 1

Topological Properties
Globularity: 0.0855292	Sterimol/B1: 3.85973	Sterimol/B2: 4.12926	Sterimol/B3: 4.46688
Sterimol/B4: 4.71323	Sterimol/L: 15.291

Surface and Volume Properties
Accessible surface: 509.89	Positive charged surface: 294.435	Negative charged surface: 215.455	Volume: 265.875
Hydrophobic surface: 297.339	Hydrophilic surface: 212.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02533066
NIH-ZINC04167841