MMsINC Database Search


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MMsINC code: MMs00003354

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

o1c(ccc1C(O)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3285 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -4.29126	SlogP: 2.553	Reactive groups: 0

Topological Properties
Globularity: 1.52741e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09945	Sterimol/B3: 2.70829
Sterimol/B4: 5.21272	Sterimol/L: 14.4681

Surface and Volume Properties
Accessible surface: 421.863	Positive charged surface: 181.824	Negative charged surface: 240.039	Volume: 195.75
Hydrophobic surface: 229.57	Hydrophilic surface: 192.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00003355
ACROSORGANICS-ZINC00056965