MMsINC Database Search


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MMsINC code: MMs00549850

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

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

InChI:

InChI=1/C16H18O5/c1-5-19-16(18)11(4)20-12-6-7-13-9(2)10(3)15(17)21-14(13)8-12/h6-8,11H,5H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1872 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.23132	SlogP: 2.7294	Reactive groups: 0

Topological Properties
Globularity: 0.0391686	Sterimol/B1: 2.30336	Sterimol/B2: 4.04507	Sterimol/B3: 4.76413
Sterimol/B4: 5.55132	Sterimol/L: 17.3589

Surface and Volume Properties
Accessible surface: 542.757	Positive charged surface: 337.519	Negative charged surface: 205.237	Volume: 276.5
Hydrophobic surface: 396.952	Hydrophilic surface: 145.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.