MMsINC Database Search


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MMsINC code: MMs02252190

Type: Neutral
Formula: C₁₂H₁₃NO₇

SMILES:

O(C(=O)c1c(cccc1[N+](=O)[O-])C(O)=O)CCOCC

InChI:

InChI=1/C12H13NO7/c1-2-19-6-7-20-12(16)10-8(11(14)15)4-3-5-9(10)13(17)18/h3-5H,2,6-7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2434 kcal/mol

Physical Properties
Molecular Weight: 283.236 g/mol	logS: -2.99609	SlogP: 1.4863	Reactive groups: 0

Topological Properties
Globularity: 0.127144	Sterimol/B1: 2.12068	Sterimol/B2: 3.80183	Sterimol/B3: 5.02607
Sterimol/B4: 6.58155	Sterimol/L: 13.5234

Surface and Volume Properties
Accessible surface: 503.258	Positive charged surface: 306.539	Negative charged surface: 196.719	Volume: 239.375
Hydrophobic surface: 305.411	Hydrophilic surface: 197.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02252191
NCID-ZINC01598711