MMsINC Database Search


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MMsINC code: MMs01867806

Type: Neutral
Formula: C₂₃H₁₇NO₄

SMILES:

O1c2c(C=C(c3ccc(cc3)C(=O)Nc3cc(OC)ccc3)C1=O)cccc2

InChI:

InChI=1/C23H17NO4/c1-27-19-7-4-6-18(14-19)24-22(25)16-11-9-15(10-12-16)20-13-17-5-2-3-8-21(17)28-23(20)26/h2-14H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.725 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -6.56886	SlogP: 4.4071	Reactive groups: 0

Topological Properties
Globularity: 0.0129736	Sterimol/B1: 2.48946	Sterimol/B2: 3.07784	Sterimol/B3: 3.38052
Sterimol/B4: 5.90907	Sterimol/L: 21.4714

Surface and Volume Properties
Accessible surface: 642.75	Positive charged surface: 368.716	Negative charged surface: 274.034	Volume: 350.25
Hydrophobic surface: 536.746	Hydrophilic surface: 106.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.