MMsINC Database Search


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MMsINC code: MMs02197341

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1c2c(OC(O)C1c1ncccc1)cccc2

InChI:

InChI=1/C13H11NO3/c15-13-12(9-5-3-4-8-14-9)16-10-6-1-2-7-11(10)17-13/h1-8,12-13,15H/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2628 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -1.97535	SlogP: 2.008	Reactive groups: 0

Topological Properties
Globularity: 0.0882722	Sterimol/B1: 2.72952	Sterimol/B2: 3.80091	Sterimol/B3: 3.87191
Sterimol/B4: 6.19416	Sterimol/L: 13.9826

Surface and Volume Properties
Accessible surface: 441.763	Positive charged surface: 272.271	Negative charged surface: 169.492	Volume: 213.875
Hydrophobic surface: 368.652	Hydrophilic surface: 73.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.