MMsINC Database Search


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

MMsINC code: MMs03235444

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CC)c1cc(ccc1OCCC)\C=C\C(=O)NO

InChI:

InChI=1/C14H19NO4/c1-3-9-19-12-7-5-11(6-8-14(16)15-17)10-13(12)18-4-2/h5-8,10,17H,3-4,9H2,1-2H3,(H,15,16)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3107 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.90316	SlogP: 2.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0147169	Sterimol/B1: 2.00788	Sterimol/B2: 2.37686	Sterimol/B3: 2.38096
Sterimol/B4: 10.1108	Sterimol/L: 16.9638

Surface and Volume Properties
Accessible surface: 556.306	Positive charged surface: 366.115	Negative charged surface: 190.191	Volume: 262.75
Hydrophobic surface: 366.926	Hydrophilic surface: 189.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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.