MMsINC Database Search


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MMsINC code: MMs01465585

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H20N2O5/c1-10-17(13(4)23)11(2)20-18(10)19(25)26-9-16(24)21-15-7-5-6-14(8-15)12(3)22/h5-8,20H,9H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2624 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.45758	SlogP: 2.83224	Reactive groups: 0

Topological Properties
Globularity: 0.0208954	Sterimol/B1: 2.48079	Sterimol/B2: 2.5566	Sterimol/B3: 3.9165
Sterimol/B4: 7.13988	Sterimol/L: 18.7763

Surface and Volume Properties
Accessible surface: 643.166	Positive charged surface: 378.279	Negative charged surface: 264.887	Volume: 334.875
Hydrophobic surface: 457.361	Hydrophilic surface: 185.805

Pharmacophoric Properties
Hydrogen bond donors: 2	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.