MMsINC Database Search


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

ACROSORGANICS-ZINC01701247

MMsINC code: MMs00011406

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

OC(=O)c1ncccc1C

InChI:

InChI=1/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8226 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.40953	SlogP: 1.08822	Reactive groups: 0

Topological Properties
Globularity: 0.0254947	Sterimol/B1: 2.10154	Sterimol/B2: 2.32159	Sterimol/B3: 2.50504
Sterimol/B4: 5.89255	Sterimol/L: 9.58424

Surface and Volume Properties
Accessible surface: 304.134	Positive charged surface: 191.997	Negative charged surface: 112.136	Volume: 128.375
Hydrophobic surface: 196.117	Hydrophilic surface: 108.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00011407
ACROSORGANICS-ZINC01701247