MMsINC Database Search


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MMsINC code: MMs03520798

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O=C1CCC2C3C(C4=C(CC(=O)CC4)CC3)CCC12C

InChI:

InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9374 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.02492	SlogP: 3.8414	Reactive groups: 0

Topological Properties
Globularity: 0.114777	Sterimol/B1: 1.969	Sterimol/B2: 3.6301	Sterimol/B3: 4.74875
Sterimol/B4: 5.2976	Sterimol/L: 13.5462

Surface and Volume Properties
Accessible surface: 474.664	Positive charged surface: 335.709	Negative charged surface: 138.955	Volume: 275.5
Hydrophobic surface: 368.853	Hydrophilic surface: 105.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.