MMsINC Database Search


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MMsINC code: MMs02676804

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O(C(=C(C(C)C)C(C)C)C)c1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6965 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -4.38938	SlogP: 4.438	Reactive groups: 0

Topological Properties
Globularity: 0.163682	Sterimol/B1: 2.3338	Sterimol/B2: 4.19102	Sterimol/B3: 5.98844
Sterimol/B4: 6.44017	Sterimol/L: 14.0208

Surface and Volume Properties
Accessible surface: 521.497	Positive charged surface: 365.52	Negative charged surface: 155.977	Volume: 295
Hydrophobic surface: 428.632	Hydrophilic surface: 92.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.