MMsINC Database Search


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MMsINC code: MMs02460738

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)CCCCCC

InChI:

InChI=1/C17H24O3/c1-4-5-6-7-8-15(18)11-9-14-10-12-16(19-2)17(13-14)20-3/h9-13H,4-8H2,1-3H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6164 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -4.56638	SlogP: 4.2565	Reactive groups: 1

Topological Properties
Globularity: 0.0103185	Sterimol/B1: 2.37569	Sterimol/B2: 2.37633	Sterimol/B3: 4.72231
Sterimol/B4: 4.83627	Sterimol/L: 20.056

Surface and Volume Properties
Accessible surface: 589.847	Positive charged surface: 446.406	Negative charged surface: 143.441	Volume: 297.375
Hydrophobic surface: 519.114	Hydrophilic surface: 70.733

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.