MMsINC Database Search


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MMsINC code: MMs02500623

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O=C1CCC2(CC1)c1c(CCC2CC=O)cccc1

InChI:

InChI=1/C17H20O2/c18-12-9-14-6-5-13-3-1-2-4-16(13)17(14)10-7-15(19)8-11-17/h1-4,12,14H,5-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7202 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.13339	SlogP: 3.21887	Reactive groups: 1

Topological Properties
Globularity: 0.214166	Sterimol/B1: 3.43073	Sterimol/B2: 4.06462	Sterimol/B3: 4.69802
Sterimol/B4: 5.48426	Sterimol/L: 11.8209

Surface and Volume Properties
Accessible surface: 452.821	Positive charged surface: 274.846	Negative charged surface: 177.975	Volume: 257.875
Hydrophobic surface: 344.786	Hydrophilic surface: 108.035

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

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.