MMsINC Database Search


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MMsINC code: MMs00733458

Type: Neutral
Formula: C₁₈H₃₀OS

SMILES:

S(C(C)C)CCCCCCOc1cc(cc(C)c1C)C

InChI:

InChI=1/C18H30OS/c1-14(2)20-11-9-7-6-8-10-19-18-13-15(3)12-16(4)17(18)5/h12-14H,6-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0322 kcal/mol

Physical Properties
Molecular Weight: 294.503 g/mol	logS: -4.99695	SlogP: 5.69266	Reactive groups: 0

Topological Properties
Globularity: 0.0162473	Sterimol/B1: 1.969	Sterimol/B2: 2.97082	Sterimol/B3: 3.1461
Sterimol/B4: 7.69753	Sterimol/L: 21.0036

Surface and Volume Properties
Accessible surface: 650.638	Positive charged surface: 461.129	Negative charged surface: 189.508	Volume: 329.875
Hydrophobic surface: 580.791	Hydrophilic surface: 69.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.