MMsINC Database Search


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MMsINC code: MMs03287378

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)C(=O)/C(=C(/CCC)\c1ccccc1)/C#N

InChI:

InChI=1/C15H17NO2/c1-3-8-13(12-9-6-5-7-10-12)14(11-16)15(17)18-4-2/h5-7,9-10H,3-4,8H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6688 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.34744	SlogP: 3.32698	Reactive groups: 0

Topological Properties
Globularity: 0.0730498	Sterimol/B1: 2.18777	Sterimol/B2: 2.89788	Sterimol/B3: 3.45376
Sterimol/B4: 9.02113	Sterimol/L: 14.7812

Surface and Volume Properties
Accessible surface: 503.73	Positive charged surface: 318.082	Negative charged surface: 185.648	Volume: 254.875
Hydrophobic surface: 379.705	Hydrophilic surface: 124.025

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.