MMsINC Database Search


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MMsINC code: MMs03484232

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O(C(CC)C)c1c(cc(cc1\C=C/C)C)C

InChI:

InChI=1/C15H22O/c1-6-8-14-10-11(3)9-12(4)15(14)16-13(5)7-2/h6,8-10,13H,7H2,1-5H3/b8-6-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.183 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.03948	SlogP: 4.51384	Reactive groups: 0

Topological Properties
Globularity: 0.074179	Sterimol/B1: 2.7964	Sterimol/B2: 3.59202	Sterimol/B3: 4.55737
Sterimol/B4: 5.72708	Sterimol/L: 12.8273

Surface and Volume Properties
Accessible surface: 463.988	Positive charged surface: 306.24	Negative charged surface: 157.748	Volume: 249.25
Hydrophobic surface: 411.233	Hydrophilic surface: 52.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.