MMsINC Database Search


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

MMsINC code: MMs00528995

Type: Neutral
Formula: C₁₄H₈N₂O₇

SMILES:

O(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc(ccc1)C=O

InChI:

InChI=1/C14H8N2O7/c17-8-9-2-1-3-13(4-9)23-14(18)10-5-11(15(19)20)7-12(6-10)16(21)22/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.073 kcal/mol

Physical Properties
Molecular Weight: 316.225 g/mol	logS: -5.08551	SlogP: 2.5347	Reactive groups: 1

Topological Properties
Globularity: 0.0759878	Sterimol/B1: 2.28706	Sterimol/B2: 4.19869	Sterimol/B3: 5.23564
Sterimol/B4: 6.13092	Sterimol/L: 15.3295

Surface and Volume Properties
Accessible surface: 507.711	Positive charged surface: 196.195	Negative charged surface: 311.515	Volume: 255.25
Hydrophobic surface: 252.859	Hydrophilic surface: 254.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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.