MMsINC Database Search


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

MMsINC code: MMs00612837

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(CC(=O)c2ccc(OCC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H19NO6/c1-4-25-14-7-5-12(6-8-14)16(20)9-13-10-17(23-2)18(24-3)11-15(13)19(21)22/h5-8,10-11H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.635 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -4.78774	SlogP: 3.43607	Reactive groups: 0

Topological Properties
Globularity: 0.0485961	Sterimol/B1: 2.68391	Sterimol/B2: 4.60581	Sterimol/B3: 5.31803
Sterimol/B4: 5.76025	Sterimol/L: 19.2302

Surface and Volume Properties
Accessible surface: 609.888	Positive charged surface: 401.47	Negative charged surface: 208.418	Volume: 318.25
Hydrophobic surface: 474.113	Hydrophilic surface: 135.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.