MMsINC Database Search


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MMsINC code: MMs00548510

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C)c1cc2c(NC(=CC2=O)C(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3892 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.66501	SlogP: 1.3603	Reactive groups: 1

Topological Properties
Globularity: 0.00821849	Sterimol/B1: 2.37418	Sterimol/B2: 2.3765	Sterimol/B3: 3.74973
Sterimol/B4: 4.99788	Sterimol/L: 15.7428

Surface and Volume Properties
Accessible surface: 440.016	Positive charged surface: 305.586	Negative charged surface: 134.43	Volume: 212.625
Hydrophobic surface: 329.705	Hydrophilic surface: 110.311

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.