MMsINC Database Search


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

ACROSORGANICS-ZINC00001688

MMsINC code: MMs00002636

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1ccc(N)cc1C(O)=O

InChI:

InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5652 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.71321	SlogP: 0.6726	Reactive groups: 0

Topological Properties
Globularity: 0.00756711	Sterimol/B1: 2.1536	Sterimol/B2: 2.16403	Sterimol/B3: 3.39164
Sterimol/B4: 4.7664	Sterimol/L: 9.77666

Surface and Volume Properties
Accessible surface: 317.491	Positive charged surface: 198.164	Negative charged surface: 119.327	Volume: 134.75
Hydrophobic surface: 123.929	Hydrophilic surface: 193.562

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00002637
ACROSORGANICS-ZINC00001688