MMsINC Database Search


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

MMsINC code: MMs00050401

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O1C(C1C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17NO5/c24-20(22-21(28-22)16-9-5-2-6-10-16)18-13-17(23(25)26)11-12-19(18)27-14-15-7-3-1-4-8-15/h1-13,21-22H,14H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.265 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.35768	SlogP: 4.8585	Reactive groups: 1

Topological Properties
Globularity: 0.0439173	Sterimol/B1: 2.83546	Sterimol/B2: 3.59132	Sterimol/B3: 3.60334
Sterimol/B4: 8.74958	Sterimol/L: 18.1437

Surface and Volume Properties
Accessible surface: 627.462	Positive charged surface: 315.698	Negative charged surface: 311.764	Volume: 349.75
Hydrophobic surface: 506.819	Hydrophilic surface: 120.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.