MMsINC Database Search


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MMsINC code: MMs01487396

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N2CCCC2=O)=O)c1C

InChI:

InChI=1/C17H16N2O5/c1-11-15(16(18-24-11)12-6-3-2-4-7-12)17(22)23-10-14(21)19-9-5-8-13(19)20/h2-4,6-7H,5,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0594 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.80795	SlogP: 1.95582	Reactive groups: 0

Topological Properties
Globularity: 0.0595472	Sterimol/B1: 2.26675	Sterimol/B2: 3.47878	Sterimol/B3: 3.78319
Sterimol/B4: 10.2641	Sterimol/L: 15.3484

Surface and Volume Properties
Accessible surface: 569.908	Positive charged surface: 316.743	Negative charged surface: 253.165	Volume: 299
Hydrophobic surface: 442.554	Hydrophilic surface: 127.354

Pharmacophoric Properties
Hydrogen bond donors: 0	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.