MMsINC Database Search


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MMsINC code: MMs03154437

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)c1ccc(cc1)C)\C#N

InChI:

InChI=1/C17H13NO2/c1-12-2-6-14(7-3-12)17(20)15(11-18)10-13-4-8-16(19)9-5-13/h2-10,19H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0284 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.46244	SlogP: 3.4905	Reactive groups: 1

Topological Properties
Globularity: 0.0348519	Sterimol/B1: 2.66776	Sterimol/B2: 2.70328	Sterimol/B3: 3.02927
Sterimol/B4: 5.57311	Sterimol/L: 16.4812

Surface and Volume Properties
Accessible surface: 499.423	Positive charged surface: 264.76	Negative charged surface: 234.663	Volume: 258.75
Hydrophobic surface: 371.13	Hydrophilic surface: 128.293

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.