MMsINC Database Search


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MMsINC code: MMs00188728

Type: Neutral
Formula: C₂₁H₂₄O₈

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OCC(OCC)=O)cc(OCC(OCC)=O)c2

InChI:

InChI=1/C21H24O8/c1-3-25-18(22)11-27-13-9-16(28-12-19(23)26-4-2)20-14-7-5-6-8-15(14)21(24)29-17(20)10-13/h9-10H,3-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.735 kcal/mol

Physical Properties
Molecular Weight: 404.415 g/mol	logS: -5.61827	SlogP: 2.817	Reactive groups: 1

Topological Properties
Globularity: 0.0157706	Sterimol/B1: 2.94451	Sterimol/B2: 2.96779	Sterimol/B3: 7.08128
Sterimol/B4: 7.89146	Sterimol/L: 18.6417

Surface and Volume Properties
Accessible surface: 705.873	Positive charged surface: 502.852	Negative charged surface: 203.021	Volume: 367.375
Hydrophobic surface: 516.134	Hydrophilic surface: 189.739

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.