MMsINC Database Search


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MMsINC code: MMs02768899

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C10H14N2O4/c1-5-4-12(10(15)11-9(5)14)8-3-7(13)6(2)16-8/h4,6-8,13H,3H2,1-2H3,(H,11,14,15)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7674 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.82266	SlogP: -0.0622	Reactive groups: 0

Topological Properties
Globularity: 0.0975342	Sterimol/B1: 2.23308	Sterimol/B2: 3.12199	Sterimol/B3: 3.54691
Sterimol/B4: 6.7547	Sterimol/L: 11.561

Surface and Volume Properties
Accessible surface: 411.633	Positive charged surface: 271.41	Negative charged surface: 140.223	Volume: 200.25
Hydrophobic surface: 222.471	Hydrophilic surface: 189.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.