MMsINC Database Search


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

MMsINC code: MMs00941483

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC1CCCC(C)C1C

InChI:

InChI=1/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8146 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.68854	SlogP: 2.9393	Reactive groups: 0

Topological Properties
Globularity: 0.129499	Sterimol/B1: 2.29847	Sterimol/B2: 3.67498	Sterimol/B3: 5.02816
Sterimol/B4: 5.14998	Sterimol/L: 14.5714

Surface and Volume Properties
Accessible surface: 505.709	Positive charged surface: 332.806	Negative charged surface: 172.904	Volume: 275.125
Hydrophobic surface: 364.424	Hydrophilic surface: 141.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00941484
CHEMDIV-ZINC04675971