MMsINC Database Search


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MMsINC code: MMs01524053

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(c1cc(ccc1)C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-2-11-17-16(18)13-7-6-10-15(12-13)19-14-8-4-3-5-9-14/h2-10,12H,1,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0082 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.80995	SlogP: 3.3947	Reactive groups: 0

Topological Properties
Globularity: 0.0564102	Sterimol/B1: 2.79374	Sterimol/B2: 2.9077	Sterimol/B3: 3.91775
Sterimol/B4: 6.46838	Sterimol/L: 16.4881

Surface and Volume Properties
Accessible surface: 506.77	Positive charged surface: 285.149	Negative charged surface: 221.621	Volume: 255.125
Hydrophobic surface: 404.293	Hydrophilic surface: 102.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.