MMsINC Database Search


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MMsINC code: MMs00471989

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C12H13NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9791 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.41641	SlogP: -0.0779	Reactive groups: 0

Topological Properties
Globularity: 0.101399	Sterimol/B1: 2.08211	Sterimol/B2: 3.13897	Sterimol/B3: 4.11245
Sterimol/B4: 6.86612	Sterimol/L: 13.5491

Surface and Volume Properties
Accessible surface: 464.26	Positive charged surface: 266.285	Negative charged surface: 197.975	Volume: 220.875
Hydrophobic surface: 332.259	Hydrophilic surface: 132.001

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:

MMs00471988
AURORAFEINCHEMIE-ZINC05023690