MMsINC Database Search


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MMsINC code: MMs02132109

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5645 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.46407	SlogP: 3.8792	Reactive groups: 1

Topological Properties
Globularity: 0.200774	Sterimol/B1: 2.34347	Sterimol/B2: 2.43665	Sterimol/B3: 5.54448
Sterimol/B4: 6.33719	Sterimol/L: 13.8064

Surface and Volume Properties
Accessible surface: 480.946	Positive charged surface: 338.621	Negative charged surface: 142.325	Volume: 297.625
Hydrophobic surface: 359.177	Hydrophilic surface: 121.769

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.