MMsINC Database Search


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MMsINC code: MMs01587949

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C21H24N2O5/c1-13-9-14(2)20(15(3)10-13)23-18(24)11-22-19(25)12-28-21(26)16-5-7-17(27-4)8-6-16/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.814 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.78085	SlogP: 2.53216	Reactive groups: 0

Topological Properties
Globularity: 0.022062	Sterimol/B1: 2.8943	Sterimol/B2: 3.40051	Sterimol/B3: 4.40687
Sterimol/B4: 5.64993	Sterimol/L: 23.6012

Surface and Volume Properties
Accessible surface: 703.245	Positive charged surface: 462.528	Negative charged surface: 240.717	Volume: 371.625
Hydrophobic surface: 569.342	Hydrophilic surface: 133.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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.