MMsINC Database Search


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MMsINC code: MMs03294138

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

Oc1cc(O)c(cc1C(CCCC)C)C(CCCC)C

InChI:

InChI=1/C18H30O2/c1-5-7-9-13(3)15-11-16(14(4)10-8-6-2)18(20)12-17(15)19/h11-14,19-20H,5-10H2,1-4H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8434 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -6.13412	SlogP: 5.6852	Reactive groups: 0

Topological Properties
Globularity: 0.109366	Sterimol/B1: 2.48604	Sterimol/B2: 2.97654	Sterimol/B3: 4.15982
Sterimol/B4: 8.87601	Sterimol/L: 15.3365

Surface and Volume Properties
Accessible surface: 585.426	Positive charged surface: 431.812	Negative charged surface: 153.614	Volume: 314
Hydrophobic surface: 421.05	Hydrophilic surface: 164.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.