MMsINC Database Search


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MMsINC code: MMs02090577

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCC(O)C)CC

InChI:

InChI=1/C19H22N2O5/c1-4-26-19(25)14-12(3)21-16(15(14)13-8-6-5-7-9-13)17(23)18(24)20-10-11(2)22/h5-9,11,21-22H,4,10H2,1-3H3,(H,20,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1891 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.03188	SlogP: 1.84652	Reactive groups: 0

Topological Properties
Globularity: 0.0578815	Sterimol/B1: 2.09908	Sterimol/B2: 4.87024	Sterimol/B3: 5.23344
Sterimol/B4: 7.57302	Sterimol/L: 18.8491

Surface and Volume Properties
Accessible surface: 641.643	Positive charged surface: 414.496	Negative charged surface: 227.147	Volume: 341.625
Hydrophobic surface: 437.236	Hydrophilic surface: 204.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.