MMsINC Database Search


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MMsINC code: MMs01404395

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc(N(C)C)ccc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.909 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.79121	SlogP: 2.5653	Reactive groups: 0

Topological Properties
Globularity: 0.0143492	Sterimol/B1: 2.8455	Sterimol/B2: 3.42259	Sterimol/B3: 4.12765
Sterimol/B4: 5.35145	Sterimol/L: 20.5576

Surface and Volume Properties
Accessible surface: 659.884	Positive charged surface: 502.04	Negative charged surface: 157.844	Volume: 344.75
Hydrophobic surface: 559.859	Hydrophilic surface: 100.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.