MMsINC Database Search


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MMsINC code: MMs02281856

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CC=C)C(=O)NC1=O

InChI:

InChI=1/C12H16N2O5/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h2,5,8-10,15-16H,1,3-4,6H2,(H,13,17,18)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9895 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -1.2906	SlogP: -0.5336	Reactive groups: 0

Topological Properties
Globularity: 0.0802329	Sterimol/B1: 3.11341	Sterimol/B2: 3.62894	Sterimol/B3: 3.76352
Sterimol/B4: 6.47772	Sterimol/L: 13.3499

Surface and Volume Properties
Accessible surface: 484.593	Positive charged surface: 334.609	Negative charged surface: 149.985	Volume: 240.875
Hydrophobic surface: 233.191	Hydrophilic surface: 251.402

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.