MMsINC Database Search


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MMsINC code: MMs01058762

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NCc1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C16H20N2O4/c1-10-16(20)13(11(9-19)7-17-10)8-18-14-6-12(21-2)4-5-15(14)22-3/h4-7,18-20H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0176 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -1.75038	SlogP: 2.60732	Reactive groups: 0

Topological Properties
Globularity: 0.174036	Sterimol/B1: 2.37627	Sterimol/B2: 5.15053	Sterimol/B3: 5.3957
Sterimol/B4: 7.64954	Sterimol/L: 14.841

Surface and Volume Properties
Accessible surface: 564.18	Positive charged surface: 432.47	Negative charged surface: 131.71	Volume: 292.25
Hydrophobic surface: 409.6	Hydrophilic surface: 154.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.