MMsINC Database Search


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MMsINC code: MMs02328046

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)=69.1966 kcal/mol

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

Topological Properties
Globularity: 0.133298	Sterimol/B1: 2.25365	Sterimol/B2: 4.76012	Sterimol/B3: 5.01849
Sterimol/B4: 5.86637	Sterimol/L: 14.4484

Surface and Volume Properties
Accessible surface: 513.925	Positive charged surface: 317.637	Negative charged surface: 185.193	Volume: 291.75
Hydrophobic surface: 418.029	Hydrophilic surface: 95.896

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

MMs02328047
NCID-ZINC01697511