MMsINC Database Search


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MMsINC code: MMs00285150

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O=C(C)c1ccc(cc1)C1CCC(CC1)CCCC

InChI:

InChI=1/C18H26O/c1-3-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19/h10-13,15,17H,3-9H2,1-2H3/t15-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9613 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.70601	SlogP: 5.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0795279	Sterimol/B1: 2.51325	Sterimol/B2: 3.10574	Sterimol/B3: 4.22076
Sterimol/B4: 7.57977	Sterimol/L: 15.5985

Surface and Volume Properties
Accessible surface: 533.804	Positive charged surface: 366.797	Negative charged surface: 167.007	Volume: 288.875
Hydrophobic surface: 469.013	Hydrophilic surface: 64.791

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.