MMsINC Database Search


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

MMsINC code: MMs00623988

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H18N2O5/c1-23-16(20)13-8-10-17(11-9-13)15(19)7-4-12-2-5-14(6-3-12)18(21)22/h2-7,13H,8-11H2,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2213 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.4381	SlogP: 2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0388948	Sterimol/B1: 2.50566	Sterimol/B2: 3.25943	Sterimol/B3: 4.80035
Sterimol/B4: 6.07545	Sterimol/L: 19.2699

Surface and Volume Properties
Accessible surface: 574.213	Positive charged surface: 341.994	Negative charged surface: 232.219	Volume: 294
Hydrophobic surface: 422.553	Hydrophilic surface: 151.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.