MMsINC Database Search


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MMsINC code: MMs00147080

Type: Neutral
Formula: C₂₁H₂₆O₈

SMILES:

O1c2c(C(C)=C(CCC)C1=O)c(OCC(OCC)=O)cc(OCC(OCC)=O)c2

InChI:

InChI=1/C21H26O8/c1-5-8-15-13(4)20-16(28-12-19(23)26-7-3)9-14(10-17(20)29-21(15)24)27-11-18(22)25-6-2/h9-10H,5-8,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.076 kcal/mol

Physical Properties
Molecular Weight: 406.431 g/mol	logS: -5.72031	SlogP: 3.063	Reactive groups: 1

Topological Properties
Globularity: 0.02135	Sterimol/B1: 2.37127	Sterimol/B2: 2.47974	Sterimol/B3: 3.43723
Sterimol/B4: 13.4226	Sterimol/L: 19.0295

Surface and Volume Properties
Accessible surface: 723.339	Positive charged surface: 502.015	Negative charged surface: 221.324	Volume: 382.25
Hydrophobic surface: 513.028	Hydrophilic surface: 210.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.