MMsINC Database Search


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MMsINC code: MMs02404803

Type: Ionized
Formula: C₁₀H₁₀NO₅-

SMILES:

O(C(C(=O)[O-])(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H11NO5/c1-10(2,9(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1942 kcal/mol

Physical Properties
Molecular Weight: 224.192 g/mol	logS: -3.1362	SlogP: 0.5021	Reactive groups: 0

Topological Properties
Globularity: 0.102569	Sterimol/B1: 2.30608	Sterimol/B2: 3.25336	Sterimol/B3: 4.75394
Sterimol/B4: 5.5476	Sterimol/L: 12.8367

Surface and Volume Properties
Accessible surface: 405.439	Positive charged surface: 178.05	Negative charged surface: 227.389	Volume: 195.25
Hydrophobic surface: 221.347	Hydrophilic surface: 184.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02404802
NCID-ZINC04777573