MMsINC Database Search


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MMsINC code: MMs00605581

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

o1c2c(cc(OCC=C(C)C)cc2)c(C(OC)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7289 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.73274	SlogP: 3.87282	Reactive groups: 0

Topological Properties
Globularity: 0.0308075	Sterimol/B1: 3.29016	Sterimol/B2: 3.29376	Sterimol/B3: 3.47615
Sterimol/B4: 6.84161	Sterimol/L: 16.0152

Surface and Volume Properties
Accessible surface: 552.553	Positive charged surface: 348.225	Negative charged surface: 198.865	Volume: 271.375
Hydrophobic surface: 477.178	Hydrophilic surface: 75.375

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.