MMsINC Database Search


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

MMsINC code: MMs02371378

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)\C=C\C(=O)NC(C(C)C)CCc1ccccc1

InChI:

InChI=1/C16H21NO3/c1-12(2)14(17-15(18)10-11-16(19)20)9-8-13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3,(H,17,18)(H,19,20)/b11-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1605 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.02666	SlogP: 2.40077	Reactive groups: 0

Topological Properties
Globularity: 0.0648628	Sterimol/B1: 2.39287	Sterimol/B2: 2.97727	Sterimol/B3: 3.59992
Sterimol/B4: 8.42445	Sterimol/L: 16.5772

Surface and Volume Properties
Accessible surface: 545.84	Positive charged surface: 323.28	Negative charged surface: 222.559	Volume: 283.125
Hydrophobic surface: 379.564	Hydrophilic surface: 166.276

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

MMs02371379
NCID-ZINC01848497