MMsINC Database Search


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MMsINC code: MMs00472785

Type: Neutral
Formula: C₁₉H₂₆N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)NC(Cc1ccccc1)C(OC)=O)CC

InChI:

InChI=1/C19H26N2O5/c1-3-26-17(22)15-9-11-21(12-10-15)19(24)20-16(18(23)25-2)13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6513 kcal/mol

Physical Properties
Molecular Weight: 362.426 g/mol	logS: -2.78012	SlogP: 1.75537	Reactive groups: 0

Topological Properties
Globularity: 0.103052	Sterimol/B1: 2.39074	Sterimol/B2: 5.89861	Sterimol/B3: 6.34128
Sterimol/B4: 7.03722	Sterimol/L: 17.2904

Surface and Volume Properties
Accessible surface: 656.638	Positive charged surface: 470.665	Negative charged surface: 185.972	Volume: 355.125
Hydrophobic surface: 543.331	Hydrophilic surface: 113.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.