MMsINC Database Search


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MMsINC code: MMs02748283

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C)C=1N(Cc2ccccc2)C(=O)NC(=O)C=1

InChI:

InChI=1/C12H12N2O3/c1-17-11-7-10(15)13-12(16)14(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.38064 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.45058	SlogP: 1.4926	Reactive groups: 0

Topological Properties
Globularity: 0.140451	Sterimol/B1: 2.49186	Sterimol/B2: 3.38339	Sterimol/B3: 3.65925
Sterimol/B4: 7.10146	Sterimol/L: 11.6198

Surface and Volume Properties
Accessible surface: 424.119	Positive charged surface: 268.593	Negative charged surface: 155.526	Volume: 214.625
Hydrophobic surface: 299.834	Hydrophilic surface: 124.285

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.