MMsINC Database Search


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MMsINC code: MMs01085015

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

Oc1c2c(cccc2)c([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C11H7NO5/c13-10-7-4-2-1-3-6(7)9(12(16)17)5-8(10)11(14)15/h1-5,13H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9237 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -3.66044	SlogP: 2.1518	Reactive groups: 0

Topological Properties
Globularity: 0.010086	Sterimol/B1: 2.3927	Sterimol/B2: 2.51065	Sterimol/B3: 4.25802
Sterimol/B4: 5.63044	Sterimol/L: 12.1271

Surface and Volume Properties
Accessible surface: 393.059	Positive charged surface: 175.124	Negative charged surface: 207.554	Volume: 190.125
Hydrophobic surface: 191.225	Hydrophilic surface: 201.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01085016
CHEMSTAR-ZINC03161154