MMsINC Database Search


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MMsINC code: MMs03761911

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

Oc1cc(ccc1C(CCC=C(C)C)C)CO

InChI:

InChI=1/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7-9,12,16-17H,4,6,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8458 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.83872	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.117917	Sterimol/B1: 1.969	Sterimol/B2: 3.09087	Sterimol/B3: 4.62587
Sterimol/B4: 5.90279	Sterimol/L: 16.3533

Surface and Volume Properties
Accessible surface: 514.049	Positive charged surface: 350.825	Negative charged surface: 163.224	Volume: 256.625
Hydrophobic surface: 374.793	Hydrophilic surface: 139.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.