MMsINC Database Search


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MMsINC code: MMs01480014

Type: Neutral
Formula: C₁₇H₁₄N₂O₆

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C17H14N2O6/c1-11(20)14-7-2-3-8-15(14)18-16(21)10-25-17(22)12-5-4-6-13(9-12)19(23)24/h2-9H,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.871 kcal/mol

Physical Properties
Molecular Weight: 342.307 g/mol	logS: -4.86554	SlogP: 2.5929	Reactive groups: 0

Topological Properties
Globularity: 0.0204534	Sterimol/B1: 2.43936	Sterimol/B2: 2.56151	Sterimol/B3: 4.01504
Sterimol/B4: 7.19618	Sterimol/L: 18.6923

Surface and Volume Properties
Accessible surface: 583.409	Positive charged surface: 291.714	Negative charged surface: 291.695	Volume: 299.25
Hydrophobic surface: 398.39	Hydrophilic surface: 185.019

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

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Ions/Tautomers related molecules: no related molecules available.