MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01734534

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O(C)c1cc2c(NC(C)=C(CCC(=O)[O-])C2=O)cc1

InChI:

InChI=1/C14H15NO4/c1-8-10(4-6-13(16)17)14(18)11-7-9(19-2)3-5-12(11)15-8/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1296 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.29392	SlogP: 1.1075	Reactive groups: 1

Topological Properties
Globularity: 0.0367559	Sterimol/B1: 2.13497	Sterimol/B2: 2.82579	Sterimol/B3: 3.3821
Sterimol/B4: 6.51296	Sterimol/L: 15.1027

Surface and Volume Properties
Accessible surface: 476.769	Positive charged surface: 291.011	Negative charged surface: 185.758	Volume: 243.125
Hydrophobic surface: 324.494	Hydrophilic surface: 152.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01734533
IBS-ZINC00294975