MMsINC Database Search


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MMsINC code: MMs00632650

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(CC(=O)C(C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H13NO2/c17-11-15(13-7-3-1-4-8-13)16(18)12-19-14-9-5-2-6-10-14/h1-10,15H,12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8696 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.84791	SlogP: 2.94188	Reactive groups: 1

Topological Properties
Globularity: 0.0679245	Sterimol/B1: 2.89724	Sterimol/B2: 3.29286	Sterimol/B3: 4.32039
Sterimol/B4: 5.90216	Sterimol/L: 15.9854

Surface and Volume Properties
Accessible surface: 504.016	Positive charged surface: 259.167	Negative charged surface: 244.849	Volume: 251.25
Hydrophobic surface: 408.775	Hydrophilic surface: 95.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.