MMsINC Database Search


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MMsINC code: MMs03365479

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C1CC(C)C2(CC(CCC2=C1)=C(C)C)C

InChI:

InChI=1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1257 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -3.98522	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.1919	Sterimol/B1: 1.98212	Sterimol/B2: 2.60147	Sterimol/B3: 5.38548
Sterimol/B4: 5.90737	Sterimol/L: 12.3984

Surface and Volume Properties
Accessible surface: 424.575	Positive charged surface: 271.545	Negative charged surface: 153.03	Volume: 239.75
Hydrophobic surface: 346.997	Hydrophilic surface: 77.578

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.