MMsINC Database Search


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MMsINC code: MMs01562096

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C23H21NO5/c1-14-5-10-19-17(12-21(26)29-22(19)15(14)2)13-28-23(27)16-6-8-18(9-7-16)24-11-3-4-20(24)25/h5-10,12H,3-4,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.709 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.91968	SlogP: 3.58964	Reactive groups: 0

Topological Properties
Globularity: 0.00636276	Sterimol/B1: 2.65805	Sterimol/B2: 2.9542	Sterimol/B3: 3.77044
Sterimol/B4: 6.07374	Sterimol/L: 21.1037

Surface and Volume Properties
Accessible surface: 664.737	Positive charged surface: 389.938	Negative charged surface: 274.8	Volume: 367.375
Hydrophobic surface: 527.528	Hydrophilic surface: 137.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.