MMsINC Database Search


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MMsINC code: MMs02828437

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O1CC(C(=O)N2Cc3c(nc4c(c3)cccc4)C2)C(OC(=O)C)C1=O

InChI:

InChI=1/C18H16N2O5/c1-10(21)25-16-13(9-24-18(16)23)17(22)20-7-12-6-11-4-2-3-5-14(11)19-15(12)8-20/h2-6,13,16H,7-9H2,1H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1149 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.0179	SlogP: 1.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0640417	Sterimol/B1: 2.39379	Sterimol/B2: 3.63886	Sterimol/B3: 4.40926
Sterimol/B4: 6.17496	Sterimol/L: 18.3356

Surface and Volume Properties
Accessible surface: 576.867	Positive charged surface: 336.721	Negative charged surface: 234.731	Volume: 305
Hydrophobic surface: 409.075	Hydrophilic surface: 167.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.