MMsINC Database Search


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MMsINC code: MMs03464210

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(O)C(OC)C1(C)C

InChI:

InChI=1/C15H16O5/c1-15(2)14(18-3)12(17)11-9(20-15)6-4-8-5-7-10(16)19-13(8)11/h4-7,12,14,17H,1-3H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.518 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.5383	SlogP: 1.9337	Reactive groups: 0

Topological Properties
Globularity: 0.160714	Sterimol/B1: 3.4776	Sterimol/B2: 3.87431	Sterimol/B3: 4.00937
Sterimol/B4: 5.65692	Sterimol/L: 12.9029

Surface and Volume Properties
Accessible surface: 467.707	Positive charged surface: 309.01	Negative charged surface: 158.698	Volume: 251.75
Hydrophobic surface: 340.742	Hydrophilic surface: 126.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.