MMsINC Database Search


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MMsINC code: MMs03329520

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O=C([O-])c1ccc(cc1)CNC(=O)\C=C(\O)/C

InChI:

InChI=1/C12H13NO4/c1-8(14)6-11(15)13-7-9-2-4-10(5-3-9)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5796 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -1.94812	SlogP: 0.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0787858	Sterimol/B1: 3.21688	Sterimol/B2: 3.43104	Sterimol/B3: 4.05381
Sterimol/B4: 4.44736	Sterimol/L: 15.4299

Surface and Volume Properties
Accessible surface: 462.044	Positive charged surface: 242.741	Negative charged surface: 219.302	Volume: 218.5
Hydrophobic surface: 275.387	Hydrophilic surface: 186.657

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:

MMs03329512
PUBCHEM-ZINC05631648