MMsINC Database Search


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MMsINC code: MMs00619865

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.68 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.93663	SlogP: 4.2444	Reactive groups: 0

Topological Properties
Globularity: 0.0400136	Sterimol/B1: 2.02075	Sterimol/B2: 3.61508	Sterimol/B3: 3.6197
Sterimol/B4: 6.49436	Sterimol/L: 17.2536

Surface and Volume Properties
Accessible surface: 531.367	Positive charged surface: 297.375	Negative charged surface: 233.993	Volume: 278.625
Hydrophobic surface: 463.305	Hydrophilic surface: 68.062

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.