MMsINC Database Search


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MMsINC code: MMs03207190

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

OC1CCCCC1C\C=C(\COCc1ccccc1)/C

InChI:

InChI=1/C18H26O2/c1-15(11-12-17-9-5-6-10-18(17)19)13-20-14-16-7-3-2-4-8-16/h2-4,7-8,11,17-19H,5-6,9-10,12-14H2,1H3/b15-11-/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2665 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -3.04893	SlogP: 4.3571	Reactive groups: 0

Topological Properties
Globularity: 0.075276	Sterimol/B1: 2.28154	Sterimol/B2: 2.56022	Sterimol/B3: 4.98598
Sterimol/B4: 7.06482	Sterimol/L: 17.2856

Surface and Volume Properties
Accessible surface: 579.483	Positive charged surface: 403.958	Negative charged surface: 175.525	Volume: 301.875
Hydrophobic surface: 513.307	Hydrophilic surface: 66.176

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

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Ions/Tautomers related molecules: no related molecules available.