MMsINC Database Search


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MMsINC code: MMs02483944

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(Cc1ccccc1)C(=O)NC1C=CCC(C)C1C=O

InChI:

InChI=1/C16H19NO3/c1-12-6-5-9-15(14(12)10-18)17-16(19)20-11-13-7-3-2-4-8-13/h2-5,7-10,12,14-15H,6,11H2,1H3,(H,17,19)/t12-,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1621 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.96388	SlogP: 2.9589	Reactive groups: 1

Topological Properties
Globularity: 0.0967064	Sterimol/B1: 2.54141	Sterimol/B2: 2.83178	Sterimol/B3: 4.93267
Sterimol/B4: 6.09782	Sterimol/L: 15.2929

Surface and Volume Properties
Accessible surface: 536.893	Positive charged surface: 329.004	Negative charged surface: 207.889	Volume: 271.5
Hydrophobic surface: 391.72	Hydrophilic surface: 145.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.