MMsINC Database Search


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MMsINC code: MMs02416410

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

O=C1CCC2C3C(CCC2=C1)C(CC)C(CC3)(C(O)=O)C

InChI:

InChI=1/C18H26O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h10,13-16H,3-9H2,1-2H3,(H,20,21)/t13-,14+,15+,16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0816 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -4.43088	SlogP: 3.829	Reactive groups: 1

Topological Properties
Globularity: 0.111797	Sterimol/B1: 2.88419	Sterimol/B2: 2.91181	Sterimol/B3: 4.14176
Sterimol/B4: 6.20191	Sterimol/L: 14.2135

Surface and Volume Properties
Accessible surface: 486.211	Positive charged surface: 326.347	Negative charged surface: 159.863	Volume: 289.5
Hydrophobic surface: 337.69	Hydrophilic surface: 148.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02416411
NCID-ZINC04921387