MMsINC Database Search


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MMsINC code: MMs02806295

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

O=C1N(C(=O)C=C1)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C12H9NO4/c1-17-12(16)8-3-2-4-9(7-8)13-10(14)5-6-11(13)15/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1804 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.90468	SlogP: 0.9026	Reactive groups: 1

Topological Properties
Globularity: 0.00568526	Sterimol/B1: 2.37474	Sterimol/B2: 2.37536	Sterimol/B3: 3.28737
Sterimol/B4: 5.85082	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 423.257	Positive charged surface: 235.556	Negative charged surface: 187.701	Volume: 204.375
Hydrophobic surface: 306.907	Hydrophilic surface: 116.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.