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MMsINC code: MMs02436635

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC(=O)C1CCCCC1C(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H22O2/c1-13(17-8-4-5-9-18(17)19(20)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-3,6-7,10-13,17-18H,4-5,8-9H2,1H3,(H,20,21)/t13-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9569 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -5.85138	SlogP: 4.8343	Reactive groups: 0

Topological Properties
Globularity: 0.170266	Sterimol/B1: 2.31195	Sterimol/B2: 2.85091	Sterimol/B3: 5.34975
Sterimol/B4: 6.75995	Sterimol/L: 14.5761

Surface and Volume Properties
Accessible surface: 508.421	Positive charged surface: 318.296	Negative charged surface: 180.149	Volume: 290.25
Hydrophobic surface: 423.246	Hydrophilic surface: 85.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02436636
NCID-ZINC05065205