MMsINC Database Search


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MMsINC code: MMs02436440

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1C(c2c(cccc2)C1=O)(C(C(OCC)=O)C)c1ccccc1

InChI:

InChI=1/C19H18O4/c1-3-22-17(20)13(2)19(14-9-5-4-6-10-14)16-12-8-7-11-15(16)18(21)23-19/h4-13H,3H2,1-2H3/t13-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0605 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.47598	SlogP: 3.6113	Reactive groups: 0

Topological Properties
Globularity: 0.195052	Sterimol/B1: 3.13523	Sterimol/B2: 3.89694	Sterimol/B3: 5.32993
Sterimol/B4: 7.92519	Sterimol/L: 14.7476

Surface and Volume Properties
Accessible surface: 543.207	Positive charged surface: 320.86	Negative charged surface: 222.347	Volume: 299.375
Hydrophobic surface: 443.65	Hydrophilic surface: 99.557

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.