MMsINC Database Search


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

MMsINC code: MMs00165960

Type: Neutral
Formula: C₂₂H₁₄N₂O₇

SMILES:

O(c1cc([N+](=O)[O-])ccc1)c1cc2c(cc1)C(=O)N(c1ccccc1OC(=O)C)C
2=O

InChI:

InChI=1/C22H14N2O7/c1-13(25)30-20-8-3-2-7-19(20)23-21(26)17-10-9-16(12-18(17)22(23)27)31-15-6-4-5-14(11-15)24(28)29/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.631 kcal/mol

Physical Properties
Molecular Weight: 418.361 g/mol	logS: -6.68505	SlogP: 4.113	Reactive groups: 0

Topological Properties
Globularity: 0.0498659	Sterimol/B1: 2.10105	Sterimol/B2: 2.85331	Sterimol/B3: 4.95884
Sterimol/B4: 8.77006	Sterimol/L: 18.9734

Surface and Volume Properties
Accessible surface: 656.68	Positive charged surface: 305.483	Negative charged surface: 351.197	Volume: 359.75
Hydrophobic surface: 487.247	Hydrophilic surface: 169.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.