MMsINC Database Search


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MMsINC code: MMs02429367

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O(C)c1cc(ccc1)\C=C(\NC(=O)C)/C(=O)[O-]

InChI:

InChI=1/C12H13NO4/c1-8(14)13-11(12(15)16)7-9-4-3-5-10(6-9)17-2/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)=61.3542 kcal/mol

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

Topological Properties
Globularity: 0.139324	Sterimol/B1: 2.14014	Sterimol/B2: 2.90973	Sterimol/B3: 4.8639
Sterimol/B4: 6.76824	Sterimol/L: 12.411

Surface and Volume Properties
Accessible surface: 464.777	Positive charged surface: 266.36	Negative charged surface: 198.418	Volume: 220.625
Hydrophobic surface: 331.498	Hydrophilic surface: 133.279

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:

MMs02429366
NCID-ZINC05023726