MMsINC Database Search


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MMsINC code: MMs03280688

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C15H17NO2/c1-4-12-6-8-13(9-7-12)11(3)14(10-16)15(17)18-5-2/h6-9H,4-5H2,1-3H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8605 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.30614	SlogP: 3.10915	Reactive groups: 0

Topological Properties
Globularity: 0.0739279	Sterimol/B1: 3.0136	Sterimol/B2: 3.78368	Sterimol/B3: 3.89482
Sterimol/B4: 6.43078	Sterimol/L: 14.4156

Surface and Volume Properties
Accessible surface: 511.712	Positive charged surface: 333.531	Negative charged surface: 178.181	Volume: 254.375
Hydrophobic surface: 382.394	Hydrophilic surface: 129.318

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.