MMsINC Database Search


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MMsINC code: MMs01706634

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

o1nc(cc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O)C

InChI:

InChI=1/C16H16N2O5/c1-9-7-14(23-18-9)16(21)22-11(3)15(20)17-13-6-4-5-12(8-13)10(2)19/h4-8,11H,1-3H3,(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9411 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.51518	SlogP: 2.36962	Reactive groups: 0

Topological Properties
Globularity: 0.0201958	Sterimol/B1: 3.03348	Sterimol/B2: 3.13338	Sterimol/B3: 3.69579
Sterimol/B4: 6.97875	Sterimol/L: 17.5017

Surface and Volume Properties
Accessible surface: 587.915	Positive charged surface: 325.663	Negative charged surface: 262.252	Volume: 288.875
Hydrophobic surface: 422.419	Hydrophilic surface: 165.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.