MMsINC Database Search


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MMsINC code: MMs01557700

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1CCC(OC(=O)c2ccccc2Cc2ccccc2)C1=O

InChI:

InChI=1/C18H16O4/c19-17(22-16-10-11-21-18(16)20)15-9-5-4-8-14(15)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4189 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.64177	SlogP: 2.74967	Reactive groups: 0

Topological Properties
Globularity: 0.067271	Sterimol/B1: 2.48763	Sterimol/B2: 3.62371	Sterimol/B3: 3.67356
Sterimol/B4: 6.9963	Sterimol/L: 16.5775

Surface and Volume Properties
Accessible surface: 533.49	Positive charged surface: 326.739	Negative charged surface: 206.751	Volume: 283.875
Hydrophobic surface: 450.873	Hydrophilic surface: 82.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.