MMsINC Database Search


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MMsINC code: MMs02094261

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C)C=1c2c(NC(=O)C=1C(=O)C)cccc2

InChI:

InChI=1/C12H11NO3/c1-7(14)10-11(16-2)8-5-3-4-6-9(8)13-12(10)15/h3-6H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6101 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.6499	SlogP: 1.5852	Reactive groups: 1

Topological Properties
Globularity: 0.0334725	Sterimol/B1: 2.32765	Sterimol/B2: 3.03947	Sterimol/B3: 3.72908
Sterimol/B4: 6.03577	Sterimol/L: 12.3586

Surface and Volume Properties
Accessible surface: 396.491	Positive charged surface: 259.229	Negative charged surface: 137.262	Volume: 201.5
Hydrophobic surface: 303.329	Hydrophilic surface: 93.162

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.