MMsINC Database Search


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MMsINC code: MMs03781896

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C10H14N2O5/c1-5-2-8(15)11-10(16)12(5)9-3-6(14)7(4-13)17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.719 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.58212	SlogP: -1.0898	Reactive groups: 0

Topological Properties
Globularity: 0.183791	Sterimol/B1: 1.969	Sterimol/B2: 3.63489	Sterimol/B3: 4.33882
Sterimol/B4: 6.49021	Sterimol/L: 12.1352

Surface and Volume Properties
Accessible surface: 425.816	Positive charged surface: 286.966	Negative charged surface: 138.85	Volume: 209.125
Hydrophobic surface: 215.096	Hydrophilic surface: 210.72

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.