MMsINC Database Search


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

MMsINC code: MMs00715700

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O(c1ccc(cc1)C(=O)COC(=O)CNC(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O7/c1-12(21)19-10-18(23)26-11-17(22)13-2-6-15(7-3-13)27-16-8-4-14(5-9-16)20(24)25/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.917 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.85083	SlogP: 2.2491	Reactive groups: 1

Topological Properties
Globularity: 0.0358013	Sterimol/B1: 2.4236	Sterimol/B2: 4.24577	Sterimol/B3: 4.56801
Sterimol/B4: 5.27272	Sterimol/L: 22.6716

Surface and Volume Properties
Accessible surface: 643.129	Positive charged surface: 334.942	Negative charged surface: 308.187	Volume: 326.875
Hydrophobic surface: 419.146	Hydrophilic surface: 223.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.