MMsINC Database Search


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

MMsINC code: MMs00699229

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H21NO4/c1-14-13-17(9-12-19(14)21(23)24)20(22)25-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.973 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -7.39762	SlogP: 5.17012	Reactive groups: 0

Topological Properties
Globularity: 0.0332507	Sterimol/B1: 2.30897	Sterimol/B2: 3.33435	Sterimol/B3: 4.01912
Sterimol/B4: 6.03108	Sterimol/L: 19.6739

Surface and Volume Properties
Accessible surface: 603.57	Positive charged surface: 353.561	Negative charged surface: 250.008	Volume: 326.25
Hydrophobic surface: 499.697	Hydrophilic surface: 103.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.