MMsINC Database Search


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MMsINC code: MMs01744313

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O1CC2C(C(C1c1ccccc1O)C(=CC2C)C)C

InChI:

InChI=1/C17H22O2/c1-10-8-11(2)16-12(3)14(10)9-19-17(16)13-6-4-5-7-15(13)18/h4-8,10,12,14,16-18H,9H2,1-3H3/t10-,12+,14+,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8084 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -3.21997	SlogP: 4.0235	Reactive groups: 0

Topological Properties
Globularity: 0.180023	Sterimol/B1: 3.18531	Sterimol/B2: 3.41787	Sterimol/B3: 4.63045
Sterimol/B4: 5.77154	Sterimol/L: 13.1835

Surface and Volume Properties
Accessible surface: 461.294	Positive charged surface: 326.905	Negative charged surface: 134.389	Volume: 267
Hydrophobic surface: 375.733	Hydrophilic surface: 85.561

Pharmacophoric Properties
Hydrogen bond donors: 1	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.