MMsINC Database Search


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MMsINC code: MMs00050285

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1C(OCC1COCC#C)(C)c1ccccc1

InChI:

InChI=1/C14H16O3/c1-3-9-15-10-13-11-16-14(2,17-13)12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5097 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.23702	SlogP: 2.23601	Reactive groups: 0

Topological Properties
Globularity: 0.133256	Sterimol/B1: 2.08457	Sterimol/B2: 3.45539	Sterimol/B3: 5.45787
Sterimol/B4: 6.05038	Sterimol/L: 14.7241

Surface and Volume Properties
Accessible surface: 493.333	Positive charged surface: 298.649	Negative charged surface: 194.684	Volume: 237.375
Hydrophobic surface: 426.046	Hydrophilic surface: 67.287

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

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.