MMsINC Database Search


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MMsINC code: MMs00139229

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C(C)C)C(=O)Cn1cc(c2c1cccc2)C#N

InChI:

InChI=1/C14H14N2O2/c1-10(2)18-14(17)9-16-8-11(7-15)12-5-3-4-6-13(12)16/h3-6,8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0397 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.98231	SlogP: 2.73098	Reactive groups: 1

Topological Properties
Globularity: 0.071866	Sterimol/B1: 2.3071	Sterimol/B2: 4.34711	Sterimol/B3: 4.50643
Sterimol/B4: 6.12453	Sterimol/L: 13.2803

Surface and Volume Properties
Accessible surface: 493.125	Positive charged surface: 289.539	Negative charged surface: 198.217	Volume: 242.375
Hydrophobic surface: 332.196	Hydrophilic surface: 160.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.