MMsINC Database Search


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

MMsINC code: MMs01746218

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

OCCc1[n+]([O-])cccc1

InChI:

InChI=1/C7H9NO2/c9-6-4-7-3-1-2-5-8(7)10/h1-3,5,9H,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6704 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: -0.44544	SlogP: -0.14523	Reactive groups: 0

Topological Properties
Globularity: 0.0922801	Sterimol/B1: 2.42442	Sterimol/B2: 2.58275	Sterimol/B3: 3.03087
Sterimol/B4: 5.42439	Sterimol/L: 10.7724

Surface and Volume Properties
Accessible surface: 322.833	Positive charged surface: 182.977	Negative charged surface: 139.856	Volume: 135
Hydrophobic surface: 235.914	Hydrophilic surface: 86.919

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.