MMsINC Database Search


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MMsINC code: MMs01743875

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1CC(O)C(CO)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(14)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3464 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.16747	SlogP: -1.2323	Reactive groups: 0

Topological Properties
Globularity: 0.0994731	Sterimol/B1: 3.13884	Sterimol/B2: 3.25011	Sterimol/B3: 3.58465
Sterimol/B4: 5.6278	Sterimol/L: 12.1

Surface and Volume Properties
Accessible surface: 422.232	Positive charged surface: 286.345	Negative charged surface: 135.887	Volume: 209.125
Hydrophobic surface: 202.516	Hydrophilic surface: 219.716

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.