MMsINC Database Search


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MMsINC code: MMs02813454

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O(C)c1cc(ccc1O)CCC(=O)\C=C\CCCCC

InChI:

InChI=1/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.287 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -4.20912	SlogP: 4.03897	Reactive groups: 1

Topological Properties
Globularity: 0.0308208	Sterimol/B1: 2.63807	Sterimol/B2: 4.2631	Sterimol/B3: 4.47152
Sterimol/B4: 5.30846	Sterimol/L: 19.8263

Surface and Volume Properties
Accessible surface: 595.35	Positive charged surface: 436.009	Negative charged surface: 159.341	Volume: 296.875
Hydrophobic surface: 473.094	Hydrophilic surface: 122.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.