MMsINC Database Search


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MMsINC code: MMs01788964

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O1c2c(C=C(C(=O)C)C1=O)c(N)ccc2OC

InChI:

InChI=1/C12H11NO4/c1-6(14)7-5-8-9(13)3-4-10(16-2)11(8)17-12(7)15/h3-5H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9752 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.89056	SlogP: 1.1688	Reactive groups: 1

Topological Properties
Globularity: 0.0158956	Sterimol/B1: 2.37387	Sterimol/B2: 2.43734	Sterimol/B3: 3.51102
Sterimol/B4: 6.41038	Sterimol/L: 12.8575

Surface and Volume Properties
Accessible surface: 420.053	Positive charged surface: 271.411	Negative charged surface: 148.642	Volume: 207.75
Hydrophobic surface: 271.456	Hydrophilic surface: 148.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.