MMsINC Database Search


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

MMsINC code: MMs00786995

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C(C(=O)Nc1ccc([N+](=O)[O-])cc1C)C)c1ccccc1OC

InChI:

InChI=1/C17H18N2O5/c1-11-10-13(19(21)22)8-9-14(11)18-17(20)12(2)24-16-7-5-4-6-15(16)23-3/h4-10,12H,1-3H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.15 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.75998	SlogP: 3.31782	Reactive groups: 0

Topological Properties
Globularity: 0.0483167	Sterimol/B1: 2.04594	Sterimol/B2: 3.53993	Sterimol/B3: 3.8198
Sterimol/B4: 7.3138	Sterimol/L: 17.2437

Surface and Volume Properties
Accessible surface: 582.872	Positive charged surface: 329.202	Negative charged surface: 253.67	Volume: 306
Hydrophobic surface: 438.998	Hydrophilic surface: 143.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.