MMsINC Database Search


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MMsINC code: MMs02441109

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

O=C1CC2C(CC1)CCC1C(CCCC12C)(CO)C

InChI:

InChI=1/C17H28O2/c1-16(11-18)8-3-9-17(2)14-10-13(19)6-4-12(14)5-7-15(16)17/h12,14-15,18H,3-11H2,1-2H3/t12-,14+,15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.012 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -4.11967	SlogP: 3.5706	Reactive groups: 0

Topological Properties
Globularity: 0.237681	Sterimol/B1: 2.97818	Sterimol/B2: 4.20854	Sterimol/B3: 4.65573
Sterimol/B4: 4.94758	Sterimol/L: 12.5411

Surface and Volume Properties
Accessible surface: 459.19	Positive charged surface: 337.868	Negative charged surface: 121.322	Volume: 276.25
Hydrophobic surface: 339.51	Hydrophilic surface: 119.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.