MMsINC Database Search


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MMsINC code: MMs02240783

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

O(CC(OC(=O)CCCC)C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H28O3/c1-5-7-8-18(19)21-15(4)13-20-17-11-9-16(10-12-17)14(3)6-2/h9-12,14-15H,5-8,13H2,1-4H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0652 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -5.42979	SlogP: 4.7008	Reactive groups: 1

Topological Properties
Globularity: 0.0386189	Sterimol/B1: 2.95181	Sterimol/B2: 3.00882	Sterimol/B3: 4.25524
Sterimol/B4: 6.83115	Sterimol/L: 19.8959

Surface and Volume Properties
Accessible surface: 626.069	Positive charged surface: 443.126	Negative charged surface: 182.943	Volume: 319.25
Hydrophobic surface: 508.105	Hydrophilic surface: 117.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.