MMsINC Database Search


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MMsINC code: MMs01008579

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1cc(ccc1OC)C(CC=C)(CC=C)C#N

InChI:

InChI=1/C16H19NO2/c1-5-9-16(12-17,10-6-2)13-7-8-14(18-3)15(11-13)19-4/h5-8,11H,1-2,9-10H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7827 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.65726	SlogP: 3.61738	Reactive groups: 0

Topological Properties
Globularity: 0.173936	Sterimol/B1: 2.01598	Sterimol/B2: 4.7212	Sterimol/B3: 4.75079
Sterimol/B4: 7.53641	Sterimol/L: 14.0148

Surface and Volume Properties
Accessible surface: 500.073	Positive charged surface: 334.731	Negative charged surface: 165.342	Volume: 273.5
Hydrophobic surface: 357.356	Hydrophilic surface: 142.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.