MMsINC Database Search


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MMsINC code: MMs03536926

Type: Neutral
Formula: C₁₀H₁₂N₂O₇

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(C=O)C(=O)NC1=O

InChI:

InChI=1/C10H12N2O7/c13-2-4-1-12(10(18)11-8(4)17)9-7(16)6(15)5(3-14)19-9/h1-2,5-7,9,14-16H,3H2,(H,11,17,18)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.986 kcal/mol

Physical Properties
Molecular Weight: 272.213 g/mol	logS: 0.08621	SlogP: -2.94	Reactive groups: 1

Topological Properties
Globularity: 0.121224	Sterimol/B1: 2.59334	Sterimol/B2: 3.57365	Sterimol/B3: 3.93195
Sterimol/B4: 4.74009	Sterimol/L: 13.3297

Surface and Volume Properties
Accessible surface: 444.41	Positive charged surface: 300.806	Negative charged surface: 143.605	Volume: 216.75
Hydrophobic surface: 135.46	Hydrophilic surface: 308.95

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.