MMsINC Database Search


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

MMsINC code: MMs00446733

Type: Neutral
Formula: C₇H₉NO

SMILES:

ONCc1ccccc1

InChI:

InChI=1/C7H9NO/c9-8-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3284 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -0.85319	SlogP: 1.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0791614	Sterimol/B1: 2.32165	Sterimol/B2: 3.04279	Sterimol/B3: 3.6091
Sterimol/B4: 3.7021	Sterimol/L: 10.7849

Surface and Volume Properties
Accessible surface: 315.845	Positive charged surface: 191.111	Negative charged surface: 124.734	Volume: 129.25
Hydrophobic surface: 222.649	Hydrophilic surface: 93.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.