MMsINC Database Search


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MMsINC code: MMs02971488

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCC=C

InChI:

InChI=1/C12H15NO2/c1-3-8-13-12(14)9-10-4-6-11(15-2)7-5-10/h3-7H,1,8-9H2,2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4713 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.13909	SlogP: 1.53987	Reactive groups: 0

Topological Properties
Globularity: 0.0580682	Sterimol/B1: 2.25816	Sterimol/B2: 2.625	Sterimol/B3: 4.23477
Sterimol/B4: 4.69038	Sterimol/L: 16.5326

Surface and Volume Properties
Accessible surface: 461.906	Positive charged surface: 318.557	Negative charged surface: 143.349	Volume: 214.375
Hydrophobic surface: 348.537	Hydrophilic surface: 113.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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.