MMsINC Database Search


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MMsINC code: MMs00989244

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O=C1c2c(N(CC(OCC(=O)Nc3nccc(c3)C)=O)C1=O)cccc2

InChI:

InChI=1/C18H15N3O5/c1-11-6-7-19-14(8-11)20-15(22)10-26-16(23)9-21-13-5-3-2-4-12(13)17(24)18(21)25/h2-8H,9-10H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1654 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.86637	SlogP: 1.10122	Reactive groups: 1

Topological Properties
Globularity: 0.0454814	Sterimol/B1: 2.54342	Sterimol/B2: 3.94464	Sterimol/B3: 5.26337
Sterimol/B4: 5.78793	Sterimol/L: 19.6263

Surface and Volume Properties
Accessible surface: 610.91	Positive charged surface: 366.792	Negative charged surface: 244.118	Volume: 314.75
Hydrophobic surface: 415.529	Hydrophilic surface: 195.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.