MMsINC Database Search


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

MMsINC code: MMs00441740

Type: Ionized
Formula: C₁₆H₂₀NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccccc1)C1CCCCC1

InChI:

InChI=1/C16H21NO3/c18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5313 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.52374	SlogP: 1.6597	Reactive groups: 0

Topological Properties
Globularity: 0.0919423	Sterimol/B1: 2.35456	Sterimol/B2: 3.36257	Sterimol/B3: 3.68299
Sterimol/B4: 7.43844	Sterimol/L: 13.4364

Surface and Volume Properties
Accessible surface: 524.157	Positive charged surface: 328.354	Negative charged surface: 195.803	Volume: 278.75
Hydrophobic surface: 404.896	Hydrophilic surface: 119.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00441739
ASINEX-ZINC06645101