MMsINC Database Search


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MMsINC code: MMs02885806

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

OCc1cc2c(cc1[N+](=O)[O-])cccc2

InChI:

InChI=1/C11H9NO3/c13-7-10-5-8-3-1-2-4-9(8)6-11(10)12(14)15/h1-6,13H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5127 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -3.82401	SlogP: 2.5067	Reactive groups: 0

Topological Properties
Globularity: 0.00973677	Sterimol/B1: 2.37374	Sterimol/B2: 2.37637	Sterimol/B3: 3.05082
Sterimol/B4: 6.11026	Sterimol/L: 11.3147

Surface and Volume Properties
Accessible surface: 386.305	Positive charged surface: 187.265	Negative charged surface: 187.969	Volume: 182
Hydrophobic surface: 262.898	Hydrophilic surface: 123.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.