MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02191217

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(c1c(cccc1C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13NO3/c1-10-4-3-5-11(2)14(10)18-13-8-6-12(7-9-13)15(16)17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7105 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -4.27876	SlogP: 4.00394	Reactive groups: 0

Topological Properties
Globularity: 0.181734	Sterimol/B1: 2.24227	Sterimol/B2: 3.46437	Sterimol/B3: 4.80226
Sterimol/B4: 7.25981	Sterimol/L: 13.5791

Surface and Volume Properties
Accessible surface: 453.997	Positive charged surface: 223.813	Negative charged surface: 230.184	Volume: 233.75
Hydrophobic surface: 372.049	Hydrophilic surface: 81.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.