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MMsINC code: MMs03925618

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC(=O)CCCCCc1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C19H22O2/c20-19(21)10-6-2-3-7-16-11-13-18(14-12-16)15-17-8-4-1-5-9-17/h1,4-5,8-9,11-14H,2-3,6-7,10,15H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7789 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.95971	SlogP: 4.46484	Reactive groups: 0

Topological Properties
Globularity: 0.0463755	Sterimol/B1: 2.2092	Sterimol/B2: 3.61708	Sterimol/B3: 3.62081
Sterimol/B4: 4.96361	Sterimol/L: 19.8925

Surface and Volume Properties
Accessible surface: 582.179	Positive charged surface: 372.662	Negative charged surface: 209.517	Volume: 304.375
Hydrophobic surface: 483.708	Hydrophilic surface: 98.471

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

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

MMs03925619
SIAL-ZINC04795182