MMsINC Database Search


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MMsINC code: MMs03779635

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c1-6-3-9(17-8(6)5-14)13-4-7(2)10(15)12-11(13)16/h3-4,8-9,14H,5H2,1-2H3,(H,12,15,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2047 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.81645	SlogP: 0.1055	Reactive groups: 0

Topological Properties
Globularity: 0.186653	Sterimol/B1: 2.61808	Sterimol/B2: 2.6391	Sterimol/B3: 4.8323
Sterimol/B4: 6.11625	Sterimol/L: 11.4336

Surface and Volume Properties
Accessible surface: 420.993	Positive charged surface: 271.278	Negative charged surface: 149.715	Volume: 214.625
Hydrophobic surface: 249.929	Hydrophilic surface: 171.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.