MMsINC Database Search


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MMsINC code: MMs03235902

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O(C(C=C(CC)CC)c1ccccc1)CC

InChI:

InChI=1/C15H22O/c1-4-13(5-2)12-15(16-6-3)14-10-8-7-9-11-14/h7-12,15H,4-6H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1937 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.01576	SlogP: 4.6061	Reactive groups: 0

Topological Properties
Globularity: 0.296382	Sterimol/B1: 2.13633	Sterimol/B2: 3.49449	Sterimol/B3: 6.20392
Sterimol/B4: 6.86648	Sterimol/L: 12.614

Surface and Volume Properties
Accessible surface: 488.144	Positive charged surface: 321.382	Negative charged surface: 166.762	Volume: 252.875
Hydrophobic surface: 415.286	Hydrophilic surface: 72.858

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.