MMsINC Database Search


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MMsINC code: MMs00712679

Type: Neutral
Formula: C₂₁H₂₆O₅

SMILES:

O1c2cc(OCC(OC(C)(C)C)=O)c(cc2C2=C(CCCC2)C1=O)CC

InChI:

InChI=1/C21H26O5/c1-5-13-10-16-14-8-6-7-9-15(14)20(23)25-18(16)11-17(13)24-12-19(22)26-21(2,3)4/h10-11H,5-9,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.033 kcal/mol

Physical Properties
Molecular Weight: 358.434 g/mol	logS: -6.16262	SlogP: 4.21607	Reactive groups: 1

Topological Properties
Globularity: 0.0314214	Sterimol/B1: 2.48456	Sterimol/B2: 2.74072	Sterimol/B3: 4.4587
Sterimol/B4: 8.89521	Sterimol/L: 18.9159

Surface and Volume Properties
Accessible surface: 643.454	Positive charged surface: 442.559	Negative charged surface: 200.896	Volume: 353.875
Hydrophobic surface: 485.517	Hydrophilic surface: 157.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.