MMsINC Database Search


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MMsINC code: MMs01490205

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NC(=O)c1n(ccc1)C

InChI:

InChI=1/C16H16N2O5/c1-18-8-2-3-13(18)15(21)17-14(20)10-23-16(22)12-6-4-11(9-19)5-7-12/h2-8,19H,9-10H2,1H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5315 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.35556	SlogP: 1.2564	Reactive groups: 0

Topological Properties
Globularity: 0.00668405	Sterimol/B1: 1.969	Sterimol/B2: 2.48536	Sterimol/B3: 2.73258
Sterimol/B4: 6.5382	Sterimol/L: 19.7684

Surface and Volume Properties
Accessible surface: 582.182	Positive charged surface: 362.347	Negative charged surface: 219.834	Volume: 291
Hydrophobic surface: 380.655	Hydrophilic surface: 201.527

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.