MMsINC Database Search


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MMsINC code: MMs01874872

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O1C2C(C(C)C1C)C(Oc1c2cccc1)C=C(C)C

InChI:

InChI=1/C17H22O2/c1-10(2)9-15-16-11(3)12(4)18-17(16)13-7-5-6-8-14(13)19-15/h5-9,11-12,15-17H,1-4H3/t11-,12+,15+,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7218 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -3.81325	SlogP: 4.2214	Reactive groups: 0

Topological Properties
Globularity: 0.128211	Sterimol/B1: 3.22773	Sterimol/B2: 3.60357	Sterimol/B3: 4.33479
Sterimol/B4: 6.61032	Sterimol/L: 13.2809

Surface and Volume Properties
Accessible surface: 484.239	Positive charged surface: 320.823	Negative charged surface: 163.416	Volume: 271
Hydrophobic surface: 428.102	Hydrophilic surface: 56.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.