MMsINC Database Search


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MMsINC code: MMs00096293

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

o1cccc1C(=O)CC(C1CCCCC1=O)c1ccccc1

InChI:

InChI=1/C19H20O3/c20-17-10-5-4-9-15(17)16(14-7-2-1-3-8-14)13-18(21)19-11-6-12-22-19/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4933 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.06456	SlogP: 4.3955	Reactive groups: 0

Topological Properties
Globularity: 0.125267	Sterimol/B1: 2.52863	Sterimol/B2: 3.52582	Sterimol/B3: 4.15905
Sterimol/B4: 9.21598	Sterimol/L: 14.6794

Surface and Volume Properties
Accessible surface: 540.022	Positive charged surface: 332.818	Negative charged surface: 207.204	Volume: 294.875
Hydrophobic surface: 492.326	Hydrophilic surface: 47.696

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

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.