MMsINC Database Search


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MMsINC code: MMs02237810

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O1c2c(C=CC1(CCC=C(C)C)C)c1occ(c1cc2)C

InChI:

InChI=1/C19H22O2/c1-13(2)6-5-10-19(4)11-9-16-17(21-19)8-7-15-14(3)12-20-18(15)16/h6-9,11-12H,5,10H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5594 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -5.86411	SlogP: 5.65192	Reactive groups: 0

Topological Properties
Globularity: 0.0469823	Sterimol/B1: 2.63107	Sterimol/B2: 3.0891	Sterimol/B3: 3.63011
Sterimol/B4: 6.12965	Sterimol/L: 17.2718

Surface and Volume Properties
Accessible surface: 557.656	Positive charged surface: 349.154	Negative charged surface: 202.865	Volume: 299.125
Hydrophobic surface: 510.752	Hydrophilic surface: 46.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.