MMsINC Database Search


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MMsINC code: MMs00765048

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

O(CCCC)c1ccc([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C11H13NO5/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2042 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -3.49954	SlogP: 1.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0396012	Sterimol/B1: 2.87509	Sterimol/B2: 3.03701	Sterimol/B3: 3.93009
Sterimol/B4: 5.15042	Sterimol/L: 14.7316

Surface and Volume Properties
Accessible surface: 448.401	Positive charged surface: 227.45	Negative charged surface: 220.951	Volume: 213.625
Hydrophobic surface: 262.22	Hydrophilic surface: 186.181

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:

MMs00765047
CHEMBRIDGE-ZINC04181844