MMsINC Database Search


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MMsINC code: MMs03237890

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CC)C(=O)/C(=C\c1cc(ccc1C)C)/C#N

InChI:

InChI=1/C14H15NO2/c1-4-17-14(16)13(9-15)8-12-7-10(2)5-6-11(12)3/h5-8H,4H2,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4701 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.93444	SlogP: 2.77352	Reactive groups: 0

Topological Properties
Globularity: 0.0300884	Sterimol/B1: 2.94839	Sterimol/B2: 3.08456	Sterimol/B3: 3.92028
Sterimol/B4: 5.65488	Sterimol/L: 14.8041

Surface and Volume Properties
Accessible surface: 484.058	Positive charged surface: 296.679	Negative charged surface: 187.379	Volume: 237.25
Hydrophobic surface: 364.978	Hydrophilic surface: 119.08

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.