MMsINC Database Search


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

MMsINC code: MMs02245610

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

Oc1cc(ccc1)C(=O)N

InChI:

InChI=1/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3359 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -1.27505	SlogP: 0.4911	Reactive groups: 0

Topological Properties
Globularity: 0.00711652	Sterimol/B1: 2.12089	Sterimol/B2: 2.22494	Sterimol/B3: 2.55461
Sterimol/B4: 5.43985	Sterimol/L: 9.88534

Surface and Volume Properties
Accessible surface: 304.813	Positive charged surface: 172.808	Negative charged surface: 132.005	Volume: 126.875
Hydrophobic surface: 152.593	Hydrophilic surface: 152.22

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.