MMsINC Database Search


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

MMsINC code: MMs02465406

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

Oc1cc(ccc1)C(=O)C\C(=N/O)\C(=O)NO

InChI:

InChI=1/C10H10N2O5/c13-7-3-1-2-6(4-7)9(14)5-8(11-16)10(15)12-17/h1-4,13,16-17H,5H2,(H,12,15)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.147 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -1.43828	SlogP: 0.3006	Reactive groups: 0

Topological Properties
Globularity: 0.00821655	Sterimol/B1: 2.31015	Sterimol/B2: 2.43892	Sterimol/B3: 2.55823
Sterimol/B4: 6.82107	Sterimol/L: 13.5494

Surface and Volume Properties
Accessible surface: 434.25	Positive charged surface: 251.464	Negative charged surface: 182.787	Volume: 201.125
Hydrophobic surface: 171.173	Hydrophilic surface: 263.077

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.