MMsINC Database Search


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MMsINC code: MMs02187984

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O1c2c(C(=O)C=C1C)c(O)cc(OC)c2CC=C(C)C

InChI:

InChI=1/C16H18O4/c1-9(2)5-6-11-14(19-4)8-13(18)15-12(17)7-10(3)20-16(11)15/h5,7-8,18H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1455 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.29534	SlogP: 3.38837	Reactive groups: 1

Topological Properties
Globularity: 0.120156	Sterimol/B1: 2.82246	Sterimol/B2: 2.99741	Sterimol/B3: 4.10037
Sterimol/B4: 8.15636	Sterimol/L: 11.5207

Surface and Volume Properties
Accessible surface: 501.12	Positive charged surface: 347.797	Negative charged surface: 153.323	Volume: 269.25
Hydrophobic surface: 406.933	Hydrophilic surface: 94.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.