MMsINC Database Search


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MMsINC code: MMs00787249

Type: Ionized
Formula: C₁₂H₁₂NO₇-

SMILES:

O(C(C(=O)[O-])C)c1c(cc([N+](=O)[O-])cc1OCC)C=O

InChI:

InChI=1/C12H13NO7/c1-3-19-10-5-9(13(17)18)4-8(6-14)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6794 kcal/mol

Physical Properties
Molecular Weight: 282.228 g/mol	logS: -3.19269	SlogP: 0.3232	Reactive groups: 1

Topological Properties
Globularity: 0.0874745	Sterimol/B1: 2.5087	Sterimol/B2: 2.50898	Sterimol/B3: 3.63639
Sterimol/B4: 8.8832	Sterimol/L: 11.5664

Surface and Volume Properties
Accessible surface: 470.11	Positive charged surface: 230.015	Negative charged surface: 240.094	Volume: 240.75
Hydrophobic surface: 210.417	Hydrophilic surface: 259.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00787248
CHEMBRIDGE-ZINC04803514