MMsINC Database Search


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MMsINC code: MMs00337168

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC1=C(C(=O)C)C(NC1=O)c1ccc(O)cc1

InChI:

InChI=1/C12H11NO4/c1-6(14)9-10(13-12(17)11(9)16)7-2-4-8(15)5-3-7/h2-5,10,15-16H,1H3,(H,13,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3285 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.8461	SlogP: 1.0597	Reactive groups: 1

Topological Properties
Globularity: 0.180403	Sterimol/B1: 2.54314	Sterimol/B2: 3.10166	Sterimol/B3: 3.57379
Sterimol/B4: 6.87087	Sterimol/L: 11.7919

Surface and Volume Properties
Accessible surface: 413.715	Positive charged surface: 238.104	Negative charged surface: 175.611	Volume: 207.75
Hydrophobic surface: 205.447	Hydrophilic surface: 208.268

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00337171
ASINEX-ZINC04453240