MMsINC Database Search


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

MMsINC code: MMs00665943

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C(C(OCC)=O)C)c1ccc(cc1OCC)C#N

InChI:

InChI=1/C14H17NO4/c1-4-17-13-8-11(9-15)6-7-12(13)19-10(3)14(16)18-5-2/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6083 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -3.22637	SlogP: 2.28738	Reactive groups: 0

Topological Properties
Globularity: 0.0524521	Sterimol/B1: 1.969	Sterimol/B2: 3.11097	Sterimol/B3: 3.68456
Sterimol/B4: 8.92404	Sterimol/L: 15.6907

Surface and Volume Properties
Accessible surface: 546.591	Positive charged surface: 357.45	Negative charged surface: 189.141	Volume: 259.25
Hydrophobic surface: 355.219	Hydrophilic surface: 191.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.