MMsINC Database Search


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MMsINC code: MMs00634205

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OC)c2OCC

InChI:

InChI=1/C16H18O4/c1-3-19-15-13(18-2)9-8-11-10-6-4-5-7-12(10)16(17)20-14(11)15/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9239 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.47472	SlogP: 3.3405	Reactive groups: 0

Topological Properties
Globularity: 0.0364706	Sterimol/B1: 2.21843	Sterimol/B2: 2.79684	Sterimol/B3: 2.97683
Sterimol/B4: 7.7784	Sterimol/L: 13.6908

Surface and Volume Properties
Accessible surface: 503.6	Positive charged surface: 370.687	Negative charged surface: 132.913	Volume: 264
Hydrophobic surface: 416.322	Hydrophilic surface: 87.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.