MMsINC Database Search


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

MMsINC code: MMs00261006

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

O(CCOC)c1ccc(N)cc1

InChI:

InChI=1/C9H13NO2/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5H,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0735 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -1.29878	SlogP: 1.294	Reactive groups: 0

Topological Properties
Globularity: 0.0288051	Sterimol/B1: 2.34201	Sterimol/B2: 3.22332	Sterimol/B3: 3.42285
Sterimol/B4: 4.15292	Sterimol/L: 13.5981

Surface and Volume Properties
Accessible surface: 390.18	Positive charged surface: 301.181	Negative charged surface: 88.999	Volume: 173.25
Hydrophobic surface: 315.075	Hydrophilic surface: 75.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.