MMsINC Database Search


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MMsINC code: MMs02037101

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(CC(=O)CC1CC3)C

InChI:

InChI=1/C18H28O2/c1-17-8-7-15-13(14(17)5-6-16(17)20)4-3-11-9-12(19)10-18(11,15)2/h11,13-16,20H,3-10H2,1-2H3/t11-,13-,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)=113.984 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -4.03139	SlogP: 3.569	Reactive groups: 0

Topological Properties
Globularity: 0.174621	Sterimol/B1: 2.80151	Sterimol/B2: 2.80934	Sterimol/B3: 4.88263
Sterimol/B4: 5.60718	Sterimol/L: 13.6829

Surface and Volume Properties
Accessible surface: 470.955	Positive charged surface: 339.866	Negative charged surface: 131.089	Volume: 284.625
Hydrophobic surface: 351.442	Hydrophilic surface: 119.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.