MMsINC Database Search


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

MMsINC code: MMs02299671

Type: Neutral
Formula: C₁₇H₁₃NO₇

SMILES:

O1c2cc(C(=O)c3ccc([N+](=O)[O-])cc3)c(cc2OC1)CC(OC)=O

InChI:

InChI=1/C17H13NO7/c1-23-16(19)7-11-6-14-15(25-9-24-14)8-13(11)17(20)10-2-4-12(5-3-10)18(21)22/h2-6,8H,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.715 kcal/mol

Physical Properties
Molecular Weight: 343.291 g/mol	logS: -4.64622	SlogP: 2.26997	Reactive groups: 1

Topological Properties
Globularity: 0.133783	Sterimol/B1: 2.29727	Sterimol/B2: 3.6135	Sterimol/B3: 4.13115
Sterimol/B4: 9.59433	Sterimol/L: 15.3613

Surface and Volume Properties
Accessible surface: 557.248	Positive charged surface: 318.753	Negative charged surface: 238.495	Volume: 292.75
Hydrophobic surface: 362.371	Hydrophilic surface: 194.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.