MMsINC Database Search


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MMsINC code: MMs01494050

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(=O)c1n(ccc1)C)=O

InChI:

InChI=1/C16H16N2O5/c1-10-5-3-6-11(14(10)20)16(22)23-9-13(19)17-15(21)12-7-4-8-18(12)2/h3-8,20H,9H2,1-2H3,(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0227 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.38306	SlogP: 1.51172	Reactive groups: 0

Topological Properties
Globularity: 0.00546553	Sterimol/B1: 2.38114	Sterimol/B2: 2.51281	Sterimol/B3: 3.42483
Sterimol/B4: 5.34833	Sterimol/L: 19.2051

Surface and Volume Properties
Accessible surface: 572.574	Positive charged surface: 356.82	Negative charged surface: 215.753	Volume: 290.875
Hydrophobic surface: 404.532	Hydrophilic surface: 168.042

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.