MMsINC Database Search


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MMsINC code: MMs02486447

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O1C(OCC=C)(C1(C)C)c1ccccc1

InChI:

InChI=1/C13H16O2/c1-4-10-14-13(12(2,3)15-13)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.073 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.99917	SlogP: 3.1623	Reactive groups: 1

Topological Properties
Globularity: 0.208498	Sterimol/B1: 3.4241	Sterimol/B2: 3.91984	Sterimol/B3: 3.98772
Sterimol/B4: 7.24395	Sterimol/L: 11.4802

Surface and Volume Properties
Accessible surface: 439.281	Positive charged surface: 265.332	Negative charged surface: 173.949	Volume: 219.25
Hydrophobic surface: 364.271	Hydrophilic surface: 75.01

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

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.