MMsINC Database Search


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MMsINC code: MMs03417249

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O1C(N2C=CC(=O)NC2=O)C(CC1CO)=C

InChI:

InChI=1/C10H12N2O4/c1-6-4-7(5-13)16-9(6)12-3-2-8(14)11-10(12)15/h2-3,7,9,13H,1,4-5H2,(H,11,14,15)/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0676 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -0.66447	SlogP: -0.2846	Reactive groups: 0

Topological Properties
Globularity: 0.166128	Sterimol/B1: 2.10988	Sterimol/B2: 2.57686	Sterimol/B3: 4.16455
Sterimol/B4: 6.39156	Sterimol/L: 12.0564

Surface and Volume Properties
Accessible surface: 413.546	Positive charged surface: 260.986	Negative charged surface: 152.561	Volume: 199.375
Hydrophobic surface: 210.131	Hydrophilic surface: 203.415

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.