MMsINC Database Search


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MMsINC code: MMs03523585

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1c(ccc(C)c1[N+](=O)[O-])-c1ccccc1

InChI:

InChI=1/C13H11NO3/c1-9-7-8-11(10-5-3-2-4-6-10)13(15)12(9)14(16)17/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3912 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -4.40001	SlogP: 3.27582	Reactive groups: 0

Topological Properties
Globularity: 0.0553171	Sterimol/B1: 2.60286	Sterimol/B2: 3.35986	Sterimol/B3: 3.7266
Sterimol/B4: 5.08326	Sterimol/L: 13.0243

Surface and Volume Properties
Accessible surface: 434.289	Positive charged surface: 200.729	Negative charged surface: 228.784	Volume: 212.875
Hydrophobic surface: 328.823	Hydrophilic surface: 105.466

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.