MMsINC Database Search


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MMsINC code: MMs03087169

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1CC2(CC(C1c1ccc(OC)cc1)C(=CC2)C)CO

InChI:

InChI=1/C17H22O3/c1-12-7-8-17(10-18)9-15(12)16(20-11-17)13-3-5-14(19-2)6-4-13/h3-7,15-16,18H,8-11H2,1-2H3/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7235 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -2.27388	SlogP: 3.197	Reactive groups: 0

Topological Properties
Globularity: 0.128114	Sterimol/B1: 2.05247	Sterimol/B2: 3.31402	Sterimol/B3: 3.87887
Sterimol/B4: 8.40745	Sterimol/L: 14.2182

Surface and Volume Properties
Accessible surface: 490.463	Positive charged surface: 365.496	Negative charged surface: 124.967	Volume: 273.625
Hydrophobic surface: 410.033	Hydrophilic surface: 80.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.