MMsINC Database Search


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MMsINC code: MMs02413202

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

OC1(C)C2(CC2)C(=C2C(=CC(C)(C)C2O)C1O)C

InChI:

InChI=1/C15H22O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,11-12,16-18H,5-6H2,1-4H3/t11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4454 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -1.43791	SlogP: 1.5357	Reactive groups: 0

Topological Properties
Globularity: 0.233847	Sterimol/B1: 2.0231	Sterimol/B2: 3.26973	Sterimol/B3: 4.24593
Sterimol/B4: 6.89839	Sterimol/L: 11.4178

Surface and Volume Properties
Accessible surface: 454.727	Positive charged surface: 319.965	Negative charged surface: 134.761	Volume: 257.125
Hydrophobic surface: 269.602	Hydrophilic surface: 185.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.