MMsINC Database Search


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MMsINC code: MMs00233542

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

O1c2c(C3OC(CCC3C1(C)C)C)cccc2

InChI:

InChI=1/C15H20O2/c1-10-8-9-12-14(16-10)11-6-4-5-7-13(11)17-15(12,2)3/h4-7,10,12,14H,8-9H2,1-3H3/t10-,12+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.014 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -3.31064	SlogP: 3.8093	Reactive groups: 0

Topological Properties
Globularity: 0.277298	Sterimol/B1: 2.94942	Sterimol/B2: 3.24236	Sterimol/B3: 4.14314
Sterimol/B4: 5.9398	Sterimol/L: 11.0078

Surface and Volume Properties
Accessible surface: 416.895	Positive charged surface: 287.911	Negative charged surface: 128.984	Volume: 236.75
Hydrophobic surface: 348.578	Hydrophilic surface: 68.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.