MMsINC Database Search


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MMsINC code: MMs00412957

Type: Ionized
Formula: C₁₂H₉NO₅-2

SMILES:

O=C([O-])c1cc(cc(NC(=O)C(C)=C)c1)C(=O)[O-]

InChI:

InChI=1/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9579 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -2.55985	SlogP: -1.0718	Reactive groups: 0

Topological Properties
Globularity: 0.00834689	Sterimol/B1: 2.40866	Sterimol/B2: 2.53411	Sterimol/B3: 4.13335
Sterimol/B4: 6.68885	Sterimol/L: 13.3641

Surface and Volume Properties
Accessible surface: 449.738	Positive charged surface: 182.284	Negative charged surface: 267.455	Volume: 216.375
Hydrophobic surface: 197.623	Hydrophilic surface: 252.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs00412956
ASINEX-ZINC04956098