MMsINC Database Search


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

MMsINC code: MMs03950590

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

Oc1cc2CCC(=O)Cc2cc1[N+](=O)[O-]

InChI:

InChI=1/C10H9NO4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h4-5,13H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3684 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.24533	SlogP: 1.35814	Reactive groups: 0

Topological Properties
Globularity: 0.0499823	Sterimol/B1: 2.55733	Sterimol/B2: 2.86826	Sterimol/B3: 2.89356
Sterimol/B4: 5.52394	Sterimol/L: 11.6154

Surface and Volume Properties
Accessible surface: 376.124	Positive charged surface: 200.326	Negative charged surface: 175.798	Volume: 176.125
Hydrophobic surface: 210.501	Hydrophilic surface: 165.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.