MMsINC Database Search


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MMsINC code: MMs03774221

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(O)CC1C1=CN(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4976 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.40482	SlogP: -1.4374	Reactive groups: 0

Topological Properties
Globularity: 0.11779	Sterimol/B1: 2.51091	Sterimol/B2: 3.37102	Sterimol/B3: 4.1787
Sterimol/B4: 4.45475	Sterimol/L: 12.8591

Surface and Volume Properties
Accessible surface: 432.658	Positive charged surface: 320.129	Negative charged surface: 112.529	Volume: 209.125
Hydrophobic surface: 226.302	Hydrophilic surface: 206.356

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.