MMsINC Database Search


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MMsINC code: MMs00712336

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCCO)C(C)(C)C

InChI:

InChI=1/C17H28O2/c1-16(2,3)13-10-12(8-7-9-18)11-14(15(13)19)17(4,5)6/h10-11,18-19H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.62 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -4.46945	SlogP: 3.91207	Reactive groups: 0

Topological Properties
Globularity: 0.145535	Sterimol/B1: 2.4296	Sterimol/B2: 3.29187	Sterimol/B3: 3.84963
Sterimol/B4: 9.76634	Sterimol/L: 12.873

Surface and Volume Properties
Accessible surface: 536.271	Positive charged surface: 382.05	Negative charged surface: 154.221	Volume: 297.75
Hydrophobic surface: 368.37	Hydrophilic surface: 167.901

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

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.