MMsINC Database Search


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MMsINC code: MMs01320981

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)Cc2c3c(ccc2)cccc3)cc1)CC

InChI:

InChI=1/C23H21NO5/c1-2-28-23(27)17-10-12-19(13-11-17)24-21(25)15-29-22(26)14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13H,2,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.585 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.41133	SlogP: 3.74087	Reactive groups: 1

Topological Properties
Globularity: 0.0242281	Sterimol/B1: 3.21812	Sterimol/B2: 3.88494	Sterimol/B3: 4.28432
Sterimol/B4: 5.49407	Sterimol/L: 23.4154

Surface and Volume Properties
Accessible surface: 722.055	Positive charged surface: 432.942	Negative charged surface: 279.311	Volume: 374.75
Hydrophobic surface: 581.215	Hydrophilic surface: 140.84

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.