MMsINC Database Search


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MMsINC code: MMs02176536

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C

InChI:

InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1744 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -3.94885	SlogP: 3.4891	Reactive groups: 1

Topological Properties
Globularity: 0.106653	Sterimol/B1: 1.969	Sterimol/B2: 3.47591	Sterimol/B3: 4.72067
Sterimol/B4: 5.41911	Sterimol/L: 14.2674

Surface and Volume Properties
Accessible surface: 482.79	Positive charged surface: 353.137	Negative charged surface: 129.653	Volume: 281.75
Hydrophobic surface: 380.228	Hydrophilic surface: 102.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.