MMsINC Database Search


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MMsINC code: MMs01737784

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

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

InChI:

InChI=1/C18H20O7/c1-5-23-17(20)11(3)24-12-6-7-13-10(2)14(9-16(19)22-4)18(21)25-15(13)8-12/h6-8,11H,5,9H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2858 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -4.51405	SlogP: 2.2726	Reactive groups: 1

Topological Properties
Globularity: 0.0544687	Sterimol/B1: 2.78962	Sterimol/B2: 3.10585	Sterimol/B3: 4.31064
Sterimol/B4: 6.51327	Sterimol/L: 19.8801

Surface and Volume Properties
Accessible surface: 619.699	Positive charged surface: 414.494	Negative charged surface: 205.205	Volume: 321.625
Hydrophobic surface: 447.629	Hydrophilic surface: 172.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.