MMsINC Database Search


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MMsINC code: MMs02347738

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

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

InChI:

InChI=1/C19H18N2O5/c1-11(22)25-10-15-14(9-26-19(15)24)18(23)21-7-13-6-12-4-2-3-5-16(12)20-17(13)8-21/h2-6,14-15H,7-10H2,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5474 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -2.77438	SlogP: 1.9621	Reactive groups: 0

Topological Properties
Globularity: 0.0493675	Sterimol/B1: 2.91344	Sterimol/B2: 3.53108	Sterimol/B3: 4.64702
Sterimol/B4: 5.48088	Sterimol/L: 19.8611

Surface and Volume Properties
Accessible surface: 607.605	Positive charged surface: 366.626	Negative charged surface: 234.714	Volume: 322.625
Hydrophobic surface: 441.485	Hydrophilic surface: 166.12

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.