MMsINC Database Search


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MMsINC code: MMs01625638

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)Cc2c3c(ccc2)cccc3)cc1OC

InChI:

InChI=1/C22H21NO5/c1-26-19-12-17(22(25)28-3)18(13-20(19)27-2)23-21(24)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,12-13H,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.488 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.77671	SlogP: 3.82477	Reactive groups: 0

Topological Properties
Globularity: 0.116912	Sterimol/B1: 3.29345	Sterimol/B2: 5.50325	Sterimol/B3: 5.58477
Sterimol/B4: 7.32888	Sterimol/L: 16.2797

Surface and Volume Properties
Accessible surface: 658.344	Positive charged surface: 471.608	Negative charged surface: 179.188	Volume: 362.75
Hydrophobic surface: 591.068	Hydrophilic surface: 67.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.