MMsINC Database Search


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MMsINC code: MMs01452174

Type: Neutral
Formula: C₂₁H₂₄N₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C21H24N2O7/c1-13(24)22-15-5-7-16(8-6-15)23-19(25)12-30-20(26)11-14-9-17(27-2)21(29-4)18(10-14)28-3/h5-10H,11-12H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.489 kcal/mol

Physical Properties
Molecular Weight: 416.43 g/mol	logS: -4.1851	SlogP: 2.39517	Reactive groups: 1

Topological Properties
Globularity: 0.0250451	Sterimol/B1: 2.49544	Sterimol/B2: 4.80119	Sterimol/B3: 5.38534
Sterimol/B4: 6.44511	Sterimol/L: 23.945

Surface and Volume Properties
Accessible surface: 741.525	Positive charged surface: 556.127	Negative charged surface: 185.398	Volume: 386.5
Hydrophobic surface: 585.891	Hydrophilic surface: 155.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.