MMsINC Database Search


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MMsINC code: MMs02921253

Type: Neutral
Formula: C₁₃H₁₁NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)\C=C/C(O)=O)cc2OC1

InChI:

InChI=1/C13H11NO6/c1-7(15)8-4-10-11(20-6-19-10)5-9(8)14-12(16)2-3-13(17)18/h2-5H,6H2,1H3,(H,14,16)(H,17,18)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5761 kcal/mol

Physical Properties
Molecular Weight: 277.232 g/mol	logS: -2.356	SlogP: 1.1972	Reactive groups: 0

Topological Properties
Globularity: 0.0196977	Sterimol/B1: 2.41093	Sterimol/B2: 2.56415	Sterimol/B3: 2.75147
Sterimol/B4: 8.79833	Sterimol/L: 12.9169

Surface and Volume Properties
Accessible surface: 473.789	Positive charged surface: 289.274	Negative charged surface: 184.514	Volume: 233
Hydrophobic surface: 273.109	Hydrophilic surface: 200.68

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.