MMsINC Database Search


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MMsINC code: MMs03279374

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CC)C(=O)/C(=C\CCc1ccccc1)/C#N

InChI:

InChI=1/C14H15NO2/c1-2-17-14(16)13(11-15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,10H,2,6,9H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6173 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.55689	SlogP: 2.63225	Reactive groups: 0

Topological Properties
Globularity: 0.027661	Sterimol/B1: 3.05146	Sterimol/B2: 3.11558	Sterimol/B3: 3.43122
Sterimol/B4: 4.37302	Sterimol/L: 17.0289

Surface and Volume Properties
Accessible surface: 499.213	Positive charged surface: 298.201	Negative charged surface: 201.012	Volume: 239.25
Hydrophobic surface: 361.901	Hydrophilic surface: 137.312

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.