MMsINC Database Search


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MMsINC code: MMs00281505

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O(C(=O)C(=O)Nc1ccc(cc1)C#N)CC

InChI:

InChI=1/C11H10N2O3/c1-2-16-11(15)10(14)13-9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.463 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.67328	SlogP: 1.05988	Reactive groups: 0

Topological Properties
Globularity: 0.0170352	Sterimol/B1: 2.55168	Sterimol/B2: 2.99062	Sterimol/B3: 3.04902
Sterimol/B4: 4.6825	Sterimol/L: 16.5967

Surface and Volume Properties
Accessible surface: 440.99	Positive charged surface: 257.16	Negative charged surface: 183.83	Volume: 204.875
Hydrophobic surface: 246.22	Hydrophilic surface: 194.77

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.