MMsINC Database Search


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MMsINC code: MMs01556711

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2ccccc2OC)C)cc1

InChI:

InChI=1/C21H24N2O5/c1-15(28-21(25)18-5-3-4-6-19(18)26-2)20(24)22-16-7-9-17(10-8-16)23-11-13-27-14-12-23/h3-10,15H,11-14H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.977 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.35952	SlogP: 2.7158	Reactive groups: 0

Topological Properties
Globularity: 0.043748	Sterimol/B1: 2.21253	Sterimol/B2: 2.50145	Sterimol/B3: 5.95599
Sterimol/B4: 7.13031	Sterimol/L: 20.4213

Surface and Volume Properties
Accessible surface: 680.401	Positive charged surface: 483.511	Negative charged surface: 196.89	Volume: 368.75
Hydrophobic surface: 567.565	Hydrophilic surface: 112.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.