MMsINC Database Search


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MMsINC code: MMs02218489

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C

InChI:

InChI=1/C19H26O2/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/h3-4,11,14-17,21H,5-10H2,1-2H3/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)=102.692 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -3.93945	SlogP: 3.6552	Reactive groups: 1

Topological Properties
Globularity: 0.211956	Sterimol/B1: 2.40656	Sterimol/B2: 3.48977	Sterimol/B3: 4.06923
Sterimol/B4: 6.10949	Sterimol/L: 12.8646

Surface and Volume Properties
Accessible surface: 467.448	Positive charged surface: 331.516	Negative charged surface: 135.932	Volume: 291.625
Hydrophobic surface: 356.605	Hydrophilic surface: 110.843

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.