MMsINC Database Search


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MMsINC code: MMs02350252

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

Oc1cc(NC(=O)C)ccc1C(=O)\C=C\C(O)=O

InChI:

InChI=1/C12H11NO5/c1-7(14)13-8-2-3-9(11(16)6-8)10(15)4-5-12(17)18/h2-6,16H,1H3,(H,13,14)(H,17,18)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2694 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.03895	SlogP: 1.1741	Reactive groups: 1

Topological Properties
Globularity: 0.00916003	Sterimol/B1: 2.21924	Sterimol/B2: 2.56967	Sterimol/B3: 2.91187
Sterimol/B4: 6.01198	Sterimol/L: 15.9379

Surface and Volume Properties
Accessible surface: 462.713	Positive charged surface: 258.563	Negative charged surface: 204.149	Volume: 219.75
Hydrophobic surface: 233.925	Hydrophilic surface: 228.788

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02350253
NCID-ZINC01726539