MMsINC Database Search


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

MMsINC code: MMs00110048

Type: Neutral
Formula: C₁₄H₁₁NO₆

SMILES:

O(C(=O)c1c2c(cccc2C(OC)=O)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H11NO6/c1-20-13(16)9-5-3-4-8-11(15(18)19)7-6-10(12(8)9)14(17)21-2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.854 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -4.81645	SlogP: 2.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0524453	Sterimol/B1: 2.35417	Sterimol/B2: 3.48551	Sterimol/B3: 3.85865
Sterimol/B4: 6.30436	Sterimol/L: 12.5491

Surface and Volume Properties
Accessible surface: 460.565	Positive charged surface: 256.194	Negative charged surface: 192.738	Volume: 244.25
Hydrophobic surface: 340.35	Hydrophilic surface: 120.215

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.