MMsINC Database Search


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

MMsINC code: MMs03148748

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)CCC1CCCC1

InChI:

InChI=1/C15H19NO3/c17-14(10-9-11-5-1-2-6-11)16-13-8-4-3-7-12(13)15(18)19/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9751 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -4.23956	SlogP: 3.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0439642	Sterimol/B1: 3.28749	Sterimol/B2: 3.32826	Sterimol/B3: 3.54912
Sterimol/B4: 6.45715	Sterimol/L: 15.6375

Surface and Volume Properties
Accessible surface: 508.375	Positive charged surface: 349.962	Negative charged surface: 158.412	Volume: 259.25
Hydrophobic surface: 390.358	Hydrophilic surface: 118.017

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03148749
PUBCHEM-ZINC04659314