MMsINC Database Search


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

NCID-ZINC01860682

MMsINC code: MMs02373570

Type: Ionized
Formula: C₁₀H₁₃NO₂

SMILES:

O=C([O-])CCCC[n+]1ccccc1

InChI:

InChI=1/C10H13NO2/c12-10(13)6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1463 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -0.53811	SlogP: 0.1607	Reactive groups: 0

Topological Properties
Globularity: 0.0777351	Sterimol/B1: 2.47285	Sterimol/B2: 3.63039	Sterimol/B3: 3.63176
Sterimol/B4: 3.6543	Sterimol/L: 14.0434

Surface and Volume Properties
Accessible surface: 404.368	Positive charged surface: 266.231	Negative charged surface: 138.137	Volume: 184.375
Hydrophobic surface: 270.282	Hydrophilic surface: 134.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

Parent related molecule:

MMs02373569
NCID-ZINC01860682