MMsINC Database Search


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MMsINC code: MMs02819285

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C17H16N2O4/c20-8-12-13(9-23-17(12)22)16(21)19-6-11-5-10-3-1-2-4-14(10)18-15(11)7-19/h1-5,12-13,20H,6-9H2/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6695 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -2.15631	SlogP: 1.3913	Reactive groups: 0

Topological Properties
Globularity: 0.0446915	Sterimol/B1: 3.41269	Sterimol/B2: 3.84274	Sterimol/B3: 3.95244
Sterimol/B4: 4.33339	Sterimol/L: 17.3215

Surface and Volume Properties
Accessible surface: 535.231	Positive charged surface: 331.773	Negative charged surface: 197.922	Volume: 281.875
Hydrophobic surface: 363.961	Hydrophilic surface: 171.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.