MMsINC Database Search


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MMsINC code: MMs03380539

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

O=C(\C(=C/C1C(C=CCC1C)(C)C)\C)CC

InChI:

InChI=1/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h7,9-11,13H,6,8H2,1-5H3/b12-10+/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.394 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -3.83	SlogP: 4.1502	Reactive groups: 1

Topological Properties
Globularity: 0.166575	Sterimol/B1: 3.1478	Sterimol/B2: 4.20658	Sterimol/B3: 4.72152
Sterimol/B4: 4.90316	Sterimol/L: 13.9366

Surface and Volume Properties
Accessible surface: 460.569	Positive charged surface: 316.639	Negative charged surface: 143.93	Volume: 252.875
Hydrophobic surface: 336.341	Hydrophilic surface: 124.228

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

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.