MMsINC Database Search


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MMsINC code: MMs00608242

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

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

InChI:

InChI=1/C17H20O5/c1-5-14(17(19)20-6-2)21-12-7-8-13-10(3)11(4)16(18)22-15(13)9-12/h7-9,14H,5-6H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.339 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -4.43309	SlogP: 3.1195	Reactive groups: 0

Topological Properties
Globularity: 0.0804291	Sterimol/B1: 2.54744	Sterimol/B2: 4.67818	Sterimol/B3: 5.01164
Sterimol/B4: 6.09378	Sterimol/L: 17.0396

Surface and Volume Properties
Accessible surface: 562.081	Positive charged surface: 356.075	Negative charged surface: 206.006	Volume: 290.125
Hydrophobic surface: 418.86	Hydrophilic surface: 143.221

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.