MMsINC Database Search


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

MMsINC code: MMs00067740

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)NC1CCCCC1

InChI:

InChI=1/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6949 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.46307	SlogP: 2.8774	Reactive groups: 0

Topological Properties
Globularity: 0.0286738	Sterimol/B1: 2.93506	Sterimol/B2: 3.04801	Sterimol/B3: 3.34967
Sterimol/B4: 4.6341	Sterimol/L: 18.5038

Surface and Volume Properties
Accessible surface: 529.38	Positive charged surface: 359.018	Negative charged surface: 170.362	Volume: 268.625
Hydrophobic surface: 430.404	Hydrophilic surface: 98.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00067741
ASINEX-ZINC00064306