MMsINC Database Search


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MMsINC code: MMs01496348

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.945 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.8065	SlogP: 1.84272	Reactive groups: 0

Topological Properties
Globularity: 0.0159532	Sterimol/B1: 2.5943	Sterimol/B2: 3.07042	Sterimol/B3: 4.77864
Sterimol/B4: 5.45149	Sterimol/L: 17.9092

Surface and Volume Properties
Accessible surface: 577.964	Positive charged surface: 344.719	Negative charged surface: 233.245	Volume: 304.875
Hydrophobic surface: 404.216	Hydrophilic surface: 173.748

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.