MMsINC Database Search


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

MMsINC code: MMs02161020

Type: Neutral
Formula: C₁₀H₉NO₅

SMILES:

O1c2c(ccc([N+](=O)[O-])c2)C(=O)C(C)C1O

InChI:

InChI=1/C10H9NO5/c1-5-9(12)7-3-2-6(11(14)15)4-8(7)16-10(5)13/h2-5,10,13H,1H3/t5-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3336 kcal/mol

Physical Properties
Molecular Weight: 223.184 g/mol	logS: -2.44112	SlogP: 1.1244	Reactive groups: 0

Topological Properties
Globularity: 0.148434	Sterimol/B1: 2.01234	Sterimol/B2: 3.736	Sterimol/B3: 4.00622
Sterimol/B4: 5.04267	Sterimol/L: 11.6946

Surface and Volume Properties
Accessible surface: 391.483	Positive charged surface: 189.291	Negative charged surface: 202.192	Volume: 187
Hydrophobic surface: 196.071	Hydrophilic surface: 195.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.