MMsINC Database Search


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MMsINC code: MMs00612315

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C15H16O3/c1-9(2)8-17-12-5-6-13-10(3)11(4)15(16)18-14(13)7-12/h5-7H,1,8H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1425 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.68191	SlogP: 3.3539	Reactive groups: 0

Topological Properties
Globularity: 0.0118103	Sterimol/B1: 1.99682	Sterimol/B2: 2.37725	Sterimol/B3: 2.52541
Sterimol/B4: 6.45703	Sterimol/L: 15.3866

Surface and Volume Properties
Accessible surface: 485.443	Positive charged surface: 284.533	Negative charged surface: 200.91	Volume: 243.375
Hydrophobic surface: 381.058	Hydrophilic surface: 104.385

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.