MMsINC Database Search


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MMsINC code: MMs02342505

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C(=O)c1ccccc1)C1CCCC1OC(=O)c1ccccc1

InChI:

InChI=1/C19H18O4/c20-18(14-8-3-1-4-9-14)22-16-12-7-13-17(16)23-19(21)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3134 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.69683	SlogP: 3.6215	Reactive groups: 0

Topological Properties
Globularity: 0.125879	Sterimol/B1: 2.24131	Sterimol/B2: 3.39406	Sterimol/B3: 4.66675
Sterimol/B4: 9.11593	Sterimol/L: 14.8214

Surface and Volume Properties
Accessible surface: 592.227	Positive charged surface: 343.05	Negative charged surface: 249.177	Volume: 304.875
Hydrophobic surface: 532.427	Hydrophilic surface: 59.8

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.