MMsINC Database Search


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MMsINC code: MMs03372927

Type: Neutral
Formula: C₁₅H₂₂O₅

SMILES:

Oc1c(O)cc(cc1O)C(OCCCCCC(C)C)=O

InChI:

InChI=1/C15H22O5/c1-10(2)6-4-3-5-7-20-15(19)11-8-12(16)14(18)13(17)9-11/h8-10,16-18H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3127 kcal/mol

Physical Properties
Molecular Weight: 282.336 g/mol	logS: -3.78584	SlogP: 3.1766	Reactive groups: 0

Topological Properties
Globularity: 0.0183511	Sterimol/B1: 2.43092	Sterimol/B2: 3.1838	Sterimol/B3: 3.58151
Sterimol/B4: 5.54011	Sterimol/L: 18.9579

Surface and Volume Properties
Accessible surface: 572.543	Positive charged surface: 405.113	Negative charged surface: 167.43	Volume: 278.625
Hydrophobic surface: 352.163	Hydrophilic surface: 220.38

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.