MMsINC Database Search


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MMsINC code: MMs02281430

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

Oc1cc(C(CCC)CC)c(cc1O)C(CCC)CC

InChI:

InChI=1/C18H30O2/c1-5-9-13(7-3)15-11-17(19)18(20)12-16(15)14(8-4)10-6-2/h11-14,19-20H,5-10H2,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.051 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -6.76102	SlogP: 5.6852	Reactive groups: 0

Topological Properties
Globularity: 0.326029	Sterimol/B1: 2.47599	Sterimol/B2: 4.34869	Sterimol/B3: 6.21422
Sterimol/B4: 8.12018	Sterimol/L: 13.6513

Surface and Volume Properties
Accessible surface: 548.432	Positive charged surface: 391.664	Negative charged surface: 156.768	Volume: 310.625
Hydrophobic surface: 370.014	Hydrophilic surface: 178.418

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.