MMsINC Database Search


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MMsINC code: MMs03759717

Type: Neutral
Formula: C₁₈H₂₄O₅

SMILES:

O1c2c(ccc(OCC(O)COC(C)C)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C18H24O5/c1-10(2)21-8-14(19)9-22-16-7-6-15-11(3)12(4)18(20)23-17(15)13(16)5/h6-7,10,14,19H,8-9H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.311 kcal/mol

Physical Properties
Molecular Weight: 320.385 g/mol	logS: -3.92372	SlogP: 2.87212	Reactive groups: 0

Topological Properties
Globularity: 0.026273	Sterimol/B1: 1.969	Sterimol/B2: 3.44304	Sterimol/B3: 3.52269
Sterimol/B4: 7.30197	Sterimol/L: 19.118

Surface and Volume Properties
Accessible surface: 611.402	Positive charged surface: 409.629	Negative charged surface: 201.773	Volume: 317.625
Hydrophobic surface: 469.348	Hydrophilic surface: 142.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.