MMsINC Database Search


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MMsINC code: MMs02387997

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C

InChI:

InChI=1/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4882 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.0383	SlogP: 4.2144	Reactive groups: 1

Topological Properties
Globularity: 0.14189	Sterimol/B1: 2.34323	Sterimol/B2: 2.48146	Sterimol/B3: 4.4414
Sterimol/B4: 6.81805	Sterimol/L: 13.7129

Surface and Volume Properties
Accessible surface: 459.809	Positive charged surface: 305.599	Negative charged surface: 154.21	Volume: 247.5
Hydrophobic surface: 356.579	Hydrophilic surface: 103.23

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