MMsINC Database Search


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

MMsINC code: MMs00007665

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1ccccc1NC(=O)C

InChI:

InChI=1/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7683 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.23238	SlogP: 1.3506	Reactive groups: 0

Topological Properties
Globularity: 0.0320427	Sterimol/B1: 2.38957	Sterimol/B2: 2.53009	Sterimol/B3: 3.93198
Sterimol/B4: 4.28042	Sterimol/L: 11.0546

Surface and Volume Properties
Accessible surface: 338.608	Positive charged surface: 206.845	Negative charged surface: 131.763	Volume: 145.75
Hydrophobic surface: 245.154	Hydrophilic surface: 93.454

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.